 Entering Gaussian System, Link 0=g16
 Input=11_L-cysteine_conformer03_STD_wB97XD_def2SVPD.in
 Output=11_L-cysteine_conformer03_STD_wB97XD_def2SVPD.log
 AtFile(1): /user/pierpa/basis_sets/def2SVPD.gbs
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                  0.28148150384D-01      1.0000000
            D    4   1.00
                 19.240334928            0.27039082144D-01
                  5.1178995899           0.13803684743
                  1.6554278827           0.34869086403
                  0.54016355610          0.48594185717
            D    1   1.00
                  0.16211214518           .34374449689
            F    1   1.00
                  0.3450000              1.0000000
            ****
            -Ti     0
            S    6   1.00
              42961.5121850              0.39127635355D-02
               6450.9759169              0.29969820489D-01
               1467.7210915              0.14836352707
                414.20997355             0.51347285324
                134.48715840             1.0335365483
                 46.122209796            0.77854233930
            S    3   1.00
                 89.447762543           -0.28385401259
                 10.223346060            1.6772785333
                  4.1353774271           1.2411928456
            S    3   1.00
                  6.7896181452          -0.78399994518D-02
                  1.1106730691           0.25495493019D-01
                  0.47565975578          0.16061172892D-01
            S    1   1.00
                  0.65986956934D-01      1.0000000
            S    1   1.00
                  0.25210342250D-01      1.0000000
            P    5   1.00
                522.03684782             0.19754179642D-01
                122.68649489             0.14460677619
                 38.572903611            0.54669004165
                 13.672169319            1.0531647540
                  5.0118529359           0.69111213363
            P    3   1.00
                  2.4131928282           0.75803437136
                  0.93252270050          1.3036241399
                  0.35429058390          0.53638653300
            P    1   1.00
                  0.1015610              1.0000000
            P    1   1.00
                  0.35788253200D-01      1.0000000
            D    4   1.00
                 23.465125957            0.26536380115D-01
                  6.3332593832           0.13796453963
                  2.0766489946           0.35312644228
                  0.69027361954          0.48647124166
            D    1   1.00
                  0.21088738554           .33026314258
            F    1   1.00
                  0.5620000              1.0000000
            ****
            -V     0
            S    6   1.00
              47160.3760600              0.14498688908D-02
               7081.4110871              0.11106435251D-01
               1611.1621223              0.55005423585D-01
                454.72940551             0.19060252591
                147.71321208             0.38435022957
                 50.699538950            0.29095546792
            S    3   1.00
                 98.262492669           -0.10942337856
                 11.294293099            0.64539490399
                  4.5853360105           0.47117880777
            S    3   1.00
                  7.6359689588          -0.22454949054
                  1.2539836689           0.72594852764
                  0.53271935387          0.45560582748
            S    1   1.00
                  0.72246239566D-01      1.0000000
            S    1   1.00
                  0.27358087448D-01      1.0000000
            P    5   1.00
                580.55044988             0.97315110917D-02
                136.52341127             0.71531241137D-01
                 42.983958820            0.27197688414
                 15.282798763            0.52618988893
                  5.6202495154           0.34452533498
            P    3   1.00
                  2.7485386415           0.34040396496
                  1.0618550073           0.57983996120
                  0.40235518645          0.23911643083
            P    1   1.00
                  0.1112480              1.0000000
            P    1   1.00
                  0.35000888460D-01      1.0000000
            D    4   1.00
                 27.358434017            0.26641927050D-01
                  7.4540604253           0.13995311726
                  2.4633917847           0.35751066639
                  0.82480925277          0.48488354148
            D    1   1.00
                  0.25257904742           .32332844995
            F    1   1.00
                  0.8310000              1.0000000
            ****
            -Cr     0
            S    6   1.00
              51528.0863490              0.14405823106D-02
               7737.2103487              0.11036202287D-01
               1760.3748470              0.54676651806D-01
                496.87706544             0.18965038103
                161.46520598             0.38295412850
                 55.466352268            0.29090050668
            S    3   1.00
                107.54732999            -0.10932281100
                 12.408671897            0.64472599471
                  5.0423628826           0.46262712560
            S    3   1.00
                  8.5461640165          -0.22711013286
                  1.3900441221           0.73301527591
                  0.56066602876          0.44225565433
            S    1   1.00
                  0.71483705972D-01      1.0000000
            S    1   1.00
                  0.28250687604D-01      1.0000000
            P    5   1.00
                640.48536096             0.96126715203D-02
                150.69711194             0.70889834655D-01
                 47.503755296            0.27065258990
                 16.934120165            0.52437343414
                  6.2409680590           0.34107994714
            P    3   1.00
                  3.0885463206           0.33973986903
                  1.1791047769           0.57272062927
                  0.43369774432          0.24582728206
            P    1   1.00
                  0.1206750              1.0000000
            P    1   1.00
                  0.33978554488D-01      1.0000000
            D    4   1.00
                 27.559479426            0.30612488044D-01
                  7.4687020327           0.15593270944
                  2.4345903574           0.36984421276
                  0.78244754808          0.47071118077
            D    1   1.00
                  0.21995774311           .33941649889
            F    1   1.00
                  1.1470000              1.0000000
            ****
            -Mn     0
            S    6   1.00
              56137.0090370              0.14321304702D-02
               8429.2063943              0.10972509162D-01
               1917.8277233              0.54382468712D-01
                541.36230198             0.18884335129
                176.00069142             0.38198025054
                 60.500477010            0.29156772596
            S    3   1.00
                117.17282882            -0.10933661328
                 13.596973368            0.64305039431
                  5.5483996341           0.45848970584
            S    3   1.00
                  9.4662853530          -0.22538977259
                  1.5595006070           0.72307758657
                  0.65230205868          0.45300721536
            S    1   1.00
                  0.84003734475D-01      1.0000000
            S    1   1.00
                  0.31256098581D-01      1.0000000
            P    5   1.00
                706.00497535             0.95055518167D-02
                166.19728820             0.70356271142D-01
                 52.452061906            0.27005556982
                 18.746932862            0.52574344602
                  6.9282991622           0.34254033223
            P    3   1.00
                  3.4772204938           0.33994073736
                  1.3406906449           0.57203836254
                  0.50498803038          0.23847605831
            P    1   1.00
                  0.1276500              1.0000000
            P    1   1.00
                  0.36336999053D-01      1.0000000
            D    4   1.00
                 35.423264935            0.26985304111D-01
                  9.7814221451           0.14383458648
                  3.2673488767           0.36418958377
                  1.1026472189           0.48152670661
            D    1   1.00
                  0.33743205934           .31458754360
            F    1   1.00
                  1.3260000              1.0000000
            ****
            -Fe     0
            S    6   1.00
              60923.6406430              0.14302254466D-02
               9147.8893982              0.10958790038D-01
               2081.3505927              0.54332554248D-01
                587.55977067             0.18884995009
                191.09043990             0.38253069946
                 65.732730112            0.29308335984
            S    3   1.00
                127.25891928            -0.10964564925
                 14.830913010            0.64387631332
                  6.0653307408           0.45472347323
            S    3   1.00
                 10.449943710           -0.22539639952
                  1.7245228003           0.72164398156
                  0.71772177325          0.44985492922
            S    1   1.00
                  0.91449828308D-01      1.0000000
            S    1   1.00
                  0.33706691021D-01      1.0000000
            P    5   1.00
                773.43750995             0.94325735144D-02
                182.15149714             0.70029620575D-01
                 57.547272758            0.26993651996
                 20.614988935            0.52700011047
                  7.6348557890           0.34284148028
            P    3   1.00
                  3.8719327990           0.33974402988
                  1.4924724132           0.56842594005
                  0.56061284958          0.23649365839
            P    1   1.00
                  0.1349150              1.0000000
            P    1   1.00
                  0.36933633962D-01      1.0000000
            D    4   1.00
                 38.968133419            0.27879664382D-01
                 10.800067078            0.14858319982
                  3.6136457999           0.36905479496
                  1.2129967888           0.47745100883
            D    1   1.00
                  0.36524393170           .31418142304
            F    1   1.00
                  1.5980000              1.0000000
            ****
            -Co     0
            S    6   1.00
              65902.2082570              0.14284614936D-02
               9895.3896027              0.10946072783D-01
               2251.4305789              0.54285953890D-01
                635.61097084             0.18885179079
                206.78820681             0.38301634994
                 71.179242971            0.29443551266
            S    3   1.00
                137.77268040            -0.10990221736
                 16.118079243            0.64455537395
                  6.6030327710           0.45116787924
            S    3   1.00
                 11.479915788           -0.22593846910
                  1.8956426324           0.72231409008
                  0.78466232067          0.44903812296
            S    1   1.00
                  0.98425774432D-01      1.0000000
            S    1   1.00
                  0.35945741932D-01      1.0000000
            P    5   1.00
                843.64358575             0.93866097254D-02
                198.76386994             0.69880208716D-01
                 62.854963098            0.27037070345
                 22.562842280            0.52904786880
                  8.3713209127           0.34357029579
            P    3   1.00
                  4.2858719800           0.34027999036
                  1.6508041817           0.56693392384
                  0.61834231096          0.23617979783
            P    1   1.00
                  0.1413080              1.0000000
            P    1   1.00
                  0.37744197011D-01      1.0000000
            D    4   1.00
                 42.927867612            0.28487788365D-01
                 11.942533053            0.15206951283
                  4.0046495664           0.37310913999
                  1.3413193804           0.47549837676
            D    1   1.00
                  0.40015009743           .31346831424
            F    1   1.00
                  1.9030000              1.0000000
            ****
            -Ni     0
            S    6   1.00
              71074.8032110              0.14260386729D-02
              10672.0209410              0.10928236994D-01
               2428.1389007              0.54212626938D-01
                685.53595148             0.18874768902
                223.10072863             0.38324616985
                 76.842014042            0.29550637144
            S    3   1.00
                148.71122016            -0.11014443059
                 17.459154987            0.64521426988
                  7.1625280665           0.44797838103
            S    3   1.00
                 12.556137125           -0.22645403224
                  2.0735740488           0.72320959286
                  0.85382640602          0.44868026476
            S    1   1.00
                  0.10536766271          1.0000000
            S    1   1.00
                  0.38134087688D-01      1.0000000
            P    5   1.00
                916.73608662             0.93439635610D-02
                216.06139913             0.69737374902D-01
                 68.383914817            0.27073495012
                 24.593843952            0.53078301549
                  9.1392960204           0.34410229438
            P    3   1.00
                  4.7193371746           0.34076082016
                  1.8161849234           0.56580169611
                  0.67840750720          0.23616717361
            P    1   1.00
                  0.1465880              1.0000000
            P    1   1.00
                  0.38905548722D-01      1.0000000
            D    4   1.00
                 47.093832108            0.28982316948D-01
                 13.146463975            0.15494995950
                  4.4170548925           0.37633115111
                  1.4771565078           0.47365096014
            D    1   1.00
                  0.43735921792           .31247837833
            F    1   1.00
                  2.1740000              1.0000000
            ****
            -Cu     0
            S    6   1.00
              76381.3480560              0.14336079896D-02
              11468.7774990              0.10986749865D-01
               2609.4246495              0.54513652465D-01
                736.75033098             0.18990128258
                239.82419958             0.38581959211
                 82.656829252            0.29790607498
            S    3   1.00
                160.13544196            -0.11146778567
                 18.834177695            0.65349301031
                  7.7176595741           0.44770534421
            S    3   1.00
                 13.710846717           -0.22870911122
                  2.2349895670           0.73464423031
                  0.87818360069          0.43273070874
            S    1   1.00
                  0.87187458064D-01      1.0000000
            S    1   1.00
                  0.32969114665D-01      1.0000000
            P    5   1.00
                991.24075782             0.93878498798D-02
                233.69376116             0.70208282458D-01
                 74.020930927            0.27323522220
                 26.664967447            0.53580792728
                  9.9192087478           0.34575794906
            P    3   1.00
                  5.1519553926           0.34229108083
                  1.9638205828           0.56456592484
                  0.71560097037          0.24078584318
            P    1   1.00
                  0.1550650              1.0000000
            P    1   1.00
                  0.38734214974D-01      1.0000000
            D    4   1.00
                 47.335049590            0.32375547758D-01
                 13.161666077            0.16810218684
                  4.3693777244           0.38477707982
                  1.4132925109           0.46147880178
            D    1   1.00
                  0.38878001452           .32388873258
            F    1   1.00
                  2.2330000              1.0000000
            ****
            -Zn     0
            S    6   1.00
              82000.7116290              0.14210764000D-02
              12312.4717770              0.10891499487D-01
               2801.3944193              0.54057188059D-01
                790.99424302             0.18847463904
                257.56551079             0.38346549346
                 88.814933400            0.29723794197
            S    3   1.00
                171.86353716            -0.11051849523
                 20.302534785            0.64607716984
                  8.3464123068           0.44220117322
            S    3   1.00
                 14.847536940           -0.22705309278
                  2.4495029507           0.72433217935
                  0.99845821824          0.44836495592
            S    1   1.00
                  0.11891307937          1.0000000
            S    1   1.00
                  0.42297428760D-01      1.0000000
            P    5   1.00
               1071.5185372              0.92767797235D-02
                252.69712152             0.69541149434D-01
                 80.100829126            0.27156772564
                 28.903393172            0.53401355573
                 10.768899879            0.34501323446
            P    3   1.00
                  5.6446212530           0.34129600164
                  2.1678291347           0.56390521973
                  0.80540898341          0.23676109735
            P    1   1.00
                  0.1624550              1.0000000
            P    1   1.00
                  0.42022716037D-01      1.0000000
            D    4   1.00
                 56.088939191            0.29588869140D-01
                 15.751908917            0.158725714045
                  5.3115812367           0.379762291591
                  1.7737904917           0.468989591719
            D    1   1.00
                  0.51975583665           .309071490776
            F    1   1.00
                  2.6140000              1.0000000
            ****
            -Ga     0
            S    6   1.00
              87842.1262960              0.14271588798D-02
              13189.4964020              0.10938894097D-01
               3000.9482141              0.54308200127D-01
                847.38425966             0.18951055983
                276.00980642             0.38615185918
                 95.216672071            0.30051082719
            S    3   1.00
                184.00703968            -0.11124461963
                 21.827051433            0.64831322918
                  9.0026963761           0.44358383594
            S    3   1.00
                 16.033176938           -0.23014299555
                  2.6707724878           0.72946861516
                  1.1252834170           0.46214976951
            S    1   1.00
                  0.15967608829          1.0000000
            S    1   1.00
                  0.57643044753D-01      1.0000000
            S    1   1.00
                  0.31819812628D-01      1.0000000
            P    5   1.00
               1167.2665844              0.90974021307D-02
                275.38062789             0.68456273343D-01
                 87.375073070            0.26922293888
                 31.597254670            0.53507897882
                 11.824122798            0.35279062760
            P    3   1.00
                  6.2881845133           0.33938244530
                  2.5199853240           0.56871947608
                  1.0169726306           0.27717694939
            P    1   1.00
                  0.24748373604          1.0000000
            P    1   1.00
                  0.66685294163D-01      1.0000000
            D    4   1.00
                 65.354237674            0.27370146382D-01
                 18.504656747            0.15099463976
                  6.3179620632           0.37485328545
                  2.1641389426           0.47510606851
            D    1   1.00
                  0.66693092754           .29843287401
            D    1   1.00
                  0.2070000              1.0000000
            D    1   1.00
                  0.49799390975D-01      1.0000000
            ****
            -Ge     0
            S    6   1.00
              93889.8366420              0.14233976060D-02
              14097.4975280              0.10910795654D-01
               3207.5477309              0.54183705943D-01
                905.76727269             0.18922820349
                295.11014693             0.38612847001
                101.84713141             0.30164050736
            S    3   1.00
                196.56719662            -0.11118770940
                 23.405292522            0.64616007369
                  9.6839116702           0.44188904568
            S    3   1.00
                 17.269736544           -0.23027421375
                  2.8964622160           0.73017169398
                  1.2553621412           0.46197222255
            S    1   1.00
                  0.20213081492          1.0000000
            S    1   1.00
                  0.73867910982D-01      1.0000000
            S    1   1.00
                  0.43410224935D-01      1.0000000
            P    5   1.00
               1259.2085995              0.90115464252D-02
                297.15626382             0.67986841689D-01
                 94.353387522            0.26853856488
                 34.176329677            0.53659649219
                 12.816139615            0.35633514961
            P    3   1.00
                  6.8471029784           0.33900693119
                  2.7717363939           0.56809365264
                  1.1458418175           0.27246539884
            P    1   1.00
                  0.30679631536          1.0000000
            P    1   1.00
                  0.89283644115D-01      1.0000000
            D    4   1.00
                 74.782168177            0.25755860205D-01
                 21.310849759            0.14536816132
                  7.3464792363           0.37134209859
                  2.5656271395           0.48002998436
            D    1   1.00
                  0.81981773070           .28978790744
            D    1   1.00
                  0.2460000              1.0000000
            D    1   1.00
                  0.66328328796D-01      1.0000000
            ****
            -As     0
            S    6   1.00
             100146.5255400              0.14258349617D-02
              15036.8617110              0.10930176963D-01
               3421.2902833              0.54294174610D-01
                966.16965717             0.18976078153
                314.87394026             0.38775195453
                108.70823790             0.30402812040
            S    3   1.00
                209.54238950            -0.11162094204
                 25.038221139            0.64697607762
                 10.390964343            0.44223608673
            S    3   1.00
                 18.555090093           -0.22994190569
                  3.1281217449           0.73319107613
                  1.3884885073           0.45533653943
            S    1   1.00
                  0.24714362141          1.0000000
            S    1   1.00
                  0.91429428670D-01      1.0000000
            S    1   1.00
                  0.55939685220D-01      1.0000000
            P    5   1.00
               1355.6443507              0.89182507898D-02
                319.99929270             0.67454750717D-01
                101.67734092             0.26759772110
                 36.886323845            0.53776844520
                 13.861115909            0.35992570244
            P    3   1.00
                  7.4260666912           0.34036849637
                  3.0316247187           0.57030149334
                  1.2783078340           0.26606170238
            P    1   1.00
                  0.37568503356          1.0000000
            P    1   1.00
                  0.11394805454          1.0000000
            D    4   1.00
                 84.445514539            0.24518402724D-01
                 24.190416102            0.14107454677
                  8.4045015119           0.36875228915
                  2.9808970748           0.48409561362
            D    1   1.00
                  0.97909243359           .28250268781
            D    1   1.00
                  0.2930000              1.0000000
            D    1   1.00
                  0.84097628016D-01      1.0000000
            ****
            -Se     0
            S    6   1.00
             106612.2002700              0.14274889113D-02
              16007.6047010              0.10943525114D-01
               3642.1699707              0.54374171596D-01
               1028.5912993              0.19018092947
                335.30298888             0.38913021696
                115.80129154             0.30620207088
            S    3   1.00
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            ****
            -Sb     0
            S    6   1.00
                372.76139166             0.15878057239D-02
                 22.689478596           -0.15027605583
                 18.391547037            0.35915813039
                  7.6406271414          -0.74805091065
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            S    2   1.00
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            S    1   1.00
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                 10.052739237           -0.41511149340
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            P    1   1.00
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            P    1   1.00
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                 18.504059617           -0.54952972010D-02
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                  1.7142196009           0.51273377761
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            D    1   1.00
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            ****
            -Te     0
            S    6   1.00
                396.47954659             0.26307731203D-02
                 21.919773309           -0.13203517066
                 18.061271390            0.36203197834
                  8.1403463241          -0.75591120276
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            S    2   1.00
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            S    1   1.00
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            S    1   1.00
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                 10.433943171           -0.41205302672
                  1.3623024763           0.78760578076
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            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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                 18.884095378           -0.35221408938D-02
                  4.2527304630           0.28254216065
                  1.8757557092           0.52039372916
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            D    1   1.00
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            D    1   1.00
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            ****
            -I     0
            S    6   1.00
                445.90489176             0.20037290389D-02
                 23.336842412           -0.14989397324
                 19.583446104            0.36436474913
                  8.5112089186          -0.75538138199
                  2.1996161861           0.82816359356
                  1.0668970454           0.42161048110
            S    2   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
                 20.499027254            0.77159335656D-01
                 10.558754576           -0.38370372780
                  1.5015895485           0.83554174719
                  0.64597173095          0.16787259488
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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                 51.235354920            0.40345130346D-02
                 15.616239482           -0.50768108881D-02
                  4.5266002139           0.29151065356
                  2.0529808766           0.51145783605
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            D    1   1.00
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            D    1   1.00
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            ****
            -Xe     0
            S    5   1.00
               6420.2481656              0.25092173886D-03
                983.54530664             0.16251948178D-02
                219.43881364             0.46037106451D-02
                 23.012587807           -0.14698707182
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            S    2   1.00
                 11.752550163            0.66038420156
                  6.2390917199           0.38470524721
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
                 13.960683826           -0.50950157807D-01
                  4.0928947097           0.36669211800
                  2.2546815460           0.72619456861
                  1.1546596184           0.35555871740
            P    3   1.00
                193.81432545             0.95394802497D-03
                 21.725228086            0.57393353332D-01
                  9.8891605641          -0.27974266640
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    6   1.00
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                 38.727062692            0.60897654151D-02
                 15.377328089           -0.92782985596D-02
                  5.2602537686           0.22890785589
                  2.6590627424           0.44434407051
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            D    1   1.00
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            D    1   1.00
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            D    1   1.00
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            F    1   1.00
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            ****
            -Cs     0
            S    3   1.00
                  5.8778113443           0.12859994983
                  4.3631538286          -0.34632569725
                  1.8048475155           0.69930637051
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  1.9656663360          -0.25019961976
                  0.47689195212          0.55660850066
                  0.21529749588          0.58218553406
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    1   1.00
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            D    1   1.00
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            ****
            -Ba     0
            S    3   1.00
                  2.3961900000          -5.9554766710
                  2.2433050000           6.6805648241
                  0.71740200000         -0.57055347037
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  2.5207180000          -1.0707548832
                  0.67578180854          0.34940781448
                  0.31985844531          0.65041110673
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.1038910              0.4732600
            D    1   1.00
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            F    4   1.00
                 10.00                   0.073
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                  1.00                   0.350
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            ****
            -La     0
            S    2   1.00
                  5.0873990000          -0.44173707857
                  4.2709780000           0.85812489720
            S    1   1.00
                  2.1823803999           1.0000000
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  2.3820950000           0.51718364643673D+00
                  0.67246658081         -0.44823115995325D+00
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            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.89049882672          0.25137236211233D+00
                  0.32947291040          0.44604068239531D+00
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            D    1   1.00
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            ****
            -Hf     0
            S    2   1.00
                 14.592485000           -0.80196298812
                 11.547491000            1.5261602829
            S    1   1.00
                  4.9112973928           1.0000000
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  5.9599790000          -0.83713508620273
                  1.0921117054           0.50570506286223
                  0.49702823217          0.51965388690539
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  1.3077987772           0.18409232564002
                  0.53272310298          0.41484423515705
                  0.20564954488          0.44224303496859
            D    1   1.00
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            F    1   1.00
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            ****
            -Ta     0
            S    2   1.00
                 14.400000000            0.99343296745
                 12.000000000           -1.6510077975
            S    1   1.00
                  5.0701477302           1.0000000
            S    1   1.00
                  0.86033356487          1.0000000
            S    1   1.00
                  0.37158938894          1.0000000
            S    1   1.00
                  0.10745336254          1.0000000
            S    1   1.00
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                  5.6984100000          -0.46968874449
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                  0.54478533555          0.52298161137
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.61042908544          0.42959071631
                  0.24216276510          0.43497228231503D+00
            D    1   1.00
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            ****
            -W     0
            S    2   1.00
                 15.000000000           -0.53315505392
                 12.000000000            1.0014141748
            S    1   1.00
                  5.2610967725           1.0000000
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                  0.11585976646          1.0000000
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                  6.0848760000          -0.66720686321
                  1.2523777812           0.52090351989
                  0.58569208922          0.51885687511
            P    1   1.00
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            D    4   1.00
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                  0.69187452392          0.44121676843
                  0.27865835325          0.43158409241461D+00
            D    1   1.00
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            ****
            -Re     0
            S    2   1.00
                 14.781862000           -1.1395193885
                 12.324075000            1.9371421121
            S    1   1.00
                  5.5098597284           1.0000000
            S    1   1.00
                  0.98874104687          1.0000000
            S    1   1.00
                  0.42833312030          1.0000000
            S    1   1.00
                  0.12296804533          1.0000000
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            P    4   1.00
                  7.4040050000           0.54510937865
                  6.3502060000          -0.76096056536
                  1.3311713455           0.53252276765
                  0.62659600547          0.51483045040
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.78702048429          0.45160766937
                  0.32069843172          0.43261236265745D+00
            D    1   1.00
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                  0.4898900              1.0000000
            ****
            -Os     0
            S    2   1.00
                 15.286736000           -1.0647114485
                 12.700638000            1.8433193269
            S    1   1.00
                  5.7094832504           1.0000000
            S    1   1.00
                  1.0689228744           1.0000000
            S    1   1.00
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            S    1   1.00
                  0.13253456992          1.0000000
            S    1   1.00
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            P    4   1.00
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                  6.3036410000          -0.56379438345
                  1.4351579676           0.52360040577
                  0.68442749722          0.52445339821
            P    1   1.00
                  0.28347394974          1.0000000
            P    1   1.00
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            P    1   1.00
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            D    4   1.00
                  3.5808150000          -0.42773932262
                  3.1961650000           0.44501403992
                  1.0550226354           0.43689459722
                  0.41588406618          0.48220605798770D+00
            D    1   1.00
                  0.14653507868          1.0000000
            F    1   1.00
                  0.5506500              1.0000000
            ****
            -Ir     0
            S    2   1.00
                 15.293709000           -1.6731899791
                 13.573682000            2.3934378976
            S    1   1.00
                  5.8213436542           1.0000000
            S    1   1.00
                  1.1520364268           1.0000000
            S    1   1.00
                  0.51104895338          1.0000000
            S    1   1.00
                  0.14084043578          1.0000000
            S    1   1.00
                  0.49828673085D-01      1.0000000
            P    4   1.00
                  8.6697960000           0.21469187346391
                  6.2456140000          -0.44863071815131
                  1.5657036153           0.50653393256771
                  0.75577412863          0.54052273352337
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  3.3617430000           0.56835425804006
                  1.1177053710           0.44304381513032
                  0.44322534858          0.47078394930144
            D    1   1.00
                  0.15641305125          1.0000000
            F    1   1.00
                  0.6100800              1.0000000
            ****
            -Pt     0
            S    2   1.00
                 16.559563000           -0.53808800717
                 13.892440000            0.91402161377
            S    1   1.00
                  5.8531044732           1.0000000
            S    1   1.00
                  1.2498640609           1.0000000
            S    1   1.00
                  0.55606439459          1.0000000
            S    1   1.00
                  0.13793093812          1.0000000
            S    1   1.00
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            P    4   1.00
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                  7.2000000000          -0.95441807252
                  1.5588402917           0.57140490320
                  0.73230402180          0.49508234268
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.93629991261          0.46533857641
                  0.37160028160          0.41129165525
            D    1   1.00
                  0.13155928617          1.0000000
            F    1   1.00
                  0.6681300              1.0000000
            ****
            -Au     0
            S    2   1.00
                 20.115299000           -0.15910719389
                 12.193477000            0.79105526778
            S    1   1.00
                  6.0735294368           1.0000000
            S    1   1.00
                  1.3174451569           1.0000000
            S    1   1.00
                  0.58596768244          1.0000000
            S    1   1.00
                  0.13875427354          1.0000000
            S    1   1.00
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            P    4   1.00
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                  7.3353260000          -0.72681584494
                  1.6575296365           0.57315511417
                  0.78159310216          0.49579068859
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  3.5682570000           0.40197233762
                  1.2345757130           0.46001988624
                  0.48190232338          0.46152130957882D+00
            D    1   1.00
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            F    1   1.00
                  0.7248200              1.0000000
            ****
            -Hg     0
            S    2   1.00
                 26.842049000           -0.26845096483D-01
                 10.320909000            0.81771278143
            S    1   1.00
                  6.3656242291           1.0000000
            S    1   1.00
                  1.3898932095           1.0000000
            S    1   1.00
                  0.63706742699          1.0000000
            S    1   1.00
                  0.16047725098          1.0000000
            S    1   1.00
                  0.56410423453D-01      1.0000000
            P    4   1.00
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                  7.1690950000          -0.44026342153
                  1.7559567931           0.58406314464
                  0.83145670425          0.49359746203
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  3.4800000000           0.37748470203231
                  1.2535869926           0.48342275878173
                  0.50841366863          0.43493523158359
            D    1   1.00
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            F    1   1.00
                  0.7956900              1.0000000
            ****
            -Tl     0
            S    6   1.00
                 45.356924655            0.50938157397D-02
                 20.278843336           -0.14805704314
                 14.420612394            0.36768453564
                  6.2161909754          -0.66820394623
                  1.5002511178           0.96232806743
                  0.76330879305          0.33175999361
            S    2   1.00
                  7.8193195283          -0.18828631537D-01
                  1.3176904042           0.32093431467
            S    1   1.00
                  0.17643545481          1.0000000
            S    1   1.00
                  0.65296835238D-01      1.0000000
            S    1   1.00
                  0.24592841139D-01      1.0000000
            P    4   1.00
                  9.0323058024           0.22738839085
                  7.5356419671          -0.35117975889
                  1.0521421998           0.25690085604
                  0.50303932656          0.84549942764D-01
            P    1   1.00
                  2.0067660913           1.0000000
            P    1   1.00
                  0.16675605056          1.0000000
            P    1   1.00
                  0.48596401464D-01      1.0000000
            D    5   1.00
                  9.4421940760           0.58250776986D-01
                  7.4410003381          -0.11789199301
                  1.9831617772           0.34232057636
                  0.91671748567          0.47557282350
                  0.39647207885          0.30528029435
            D    1   1.00
                  0.15500000000          1.0000000
            D    1   1.00
                  0.39237960293D-01      1.0000000
            ****
            -Pb     0
            S    6   1.00
                 55.727520333            0.29681153058D-02
                 20.302912827           -0.14352634362
                 14.558628750            0.37554188507
                  6.5370530973          -0.67253099800
                  1.5933900686           0.95887533909
                  0.83051419711          0.32593632538
            S    2   1.00
                  8.0719473648          -0.20412061217D-01
                  1.4165737490           0.32865829049
            S    1   1.00
                  0.20418933370          1.0000000
            S    1   1.00
                  0.77159007761D-01      1.0000000
            S    1   1.00
                  0.33059793391D-01      1.0000000
            P    4   1.00
                  9.5531412199           0.20542943990
                  7.5327685129          -0.36407590058
                  1.1185539567           0.32217481686
                  0.53739855255          0.96677743015D-01
            P    1   1.00
                  2.1359869828           1.0000000
            P    1   1.00
                  0.20027494801          1.0000000
            P    1   1.00
                  0.63408011513D-01      1.0000000
            D    5   1.00
                 13.494505735            0.11571042371D-01
                  7.0609770411          -0.66746645076D-01
                  2.1581835375           0.33978760942
                  1.0148541418           0.48523039273
                  0.44632672920          0.29682924018
            D    1   1.00
                  0.17500000000          1.0000000
            D    1   1.00
                  0.50585085346D-01      1.0000000
            ****
            -Bi     0
            S    6   1.00
                175.19632102             0.80278879028D-03
                 19.820147783           -0.14624461250
                 14.960110102            0.37435719885
                  6.7065785571          -0.68476017748
                  1.7391967524           0.90967322081
                  0.94504730591          0.38695797807
            S    2   1.00
                  8.4636832909          -0.20037183144D-01
                  1.5317838545           0.31054408682
            S    1   1.00
                  0.23405391503          1.0000000
            S    1   1.00
                  0.90268814613D-01      1.0000000
            S    1   1.00
                  0.41577775054D-01      1.0000000
            P    4   1.00
                 10.672046293            0.14391258793
                  7.1992185915          -0.37994608603
                  1.5359697528           0.53268032065
                  0.72201275727          0.23037698678
            P    1   1.00
                  2.8508661858           1.0000000
            P    1   1.00
                  0.23769418731          1.0000000
            P    1   1.00
                  0.78768140453D-01      1.0000000
            D    5   1.00
                 15.834273510            0.85062993231D-02
                  7.0956896087          -0.65954380016D-01
                  2.3363137007           0.33707163406
                  1.1208861366           0.49128719933
                  0.50309487376          0.29095930644
            D    1   1.00
                  0.20000000000          1.0000000
            D    1   1.00
                  0.62256480090D-01      1.0000000
            ****
            -Po     0
            S    6   1.00
                278.13783916             0.91690497839D-03
                 19.659291105           -0.14713009283
                 15.016229647            0.38790413631
                  7.1149978720          -0.67059966298
                  1.7879214122           0.91212928327
                  0.94021655206          0.29153755200
            S    2   1.00
                  8.7584161749          -0.21561417525D-01
                  1.6503945866           0.31638990001
            S    1   1.00
                  0.26329582133          1.0000000
            S    1   1.00
                  0.10190654304          1.0000000
            S    1   1.00
                  0.36854928339D-01      1.0000000
            P    4   1.00
                 10.445945973            0.23631841405
                  8.0293101888          -0.45017818996
                  1.3588798023           0.44160334658
                  0.66829182929          0.14575285544
            P    1   1.00
                  2.4460635387           1.0000000
            P    1   1.00
                  0.27242942777          1.0000000
            P    1   1.00
                  0.88796031338D-01      1.0000000
            P    1   1.00
                  0.24278917089D-01      1.0000000
            D    5   1.00
                 18.292670150            0.72030963652D-02
                  7.1695578539          -0.66160544754D-01
                  2.5029225180           0.34363449378
                  1.2115945443           0.50529101033
                  0.54713334240          0.28301155453
            D    1   1.00
                  0.21500000000          1.0000000
            D    1   1.00
                  0.60680939679D-01      1.0000000
            ****
            -At     0
            S    6   1.00
                303.23376176             0.63504969788D-03
                 20.289449240           -0.13823165350
                 15.383783126            0.38333193283
                  7.4702184232          -0.66837560338
                  1.8731608346           0.91545877992
                  0.97426847543          0.25559567998
            S    2   1.00
                  8.9610112498          -0.23092977605D-01
                  1.7804284294           0.31690635939
            S    1   1.00
                  0.29269461143          1.0000000
            S    1   1.00
                  0.11395353119          1.0000000
            S    1   1.00
                  0.42558321816D-01      1.0000000
            P    4   1.00
                 10.722023134            0.26194870008
                  8.4823338656          -0.46607228264
                  1.3474291294           0.42119853309
                  0.62824011467          0.10643224457
            P    1   1.00
                  2.4814896839           1.0000000
            P    1   1.00
                  0.31036518470          1.0000000
            P    1   1.00
                  0.10144862043          1.0000000
            P    1   1.00
                  0.26996558228D-01      1.0000000
            D    5   1.00
                 20.799819604            0.65227965381D-02
                  7.1664616770          -0.67780885217D-01
                  2.6934397048           0.33954991335
                  1.3175112423           0.50899559178
                  0.59997066293          0.27526771759
            D    1   1.00
                  0.23500000000          1.0000000
            D    1   1.00
                  0.67929272623D-01      1.0000000
            ****
            -Rn     0
            S    5   1.00
               5187.7442468              0.16097034848D-03
                768.14491207             0.10508214789D-02
                159.35182065             0.27375438093D-02
                 21.863432724           -0.55045904905
                 18.388689978            0.78321373922
            S    2   1.00
                 24.816226448           -0.82636797204D-01
                  7.2923301677           1.0926256000
            S    1   1.00
                  2.0850437166           1.0000000
            S    1   1.00
                  1.0915245945           1.0000000
            S    1   1.00
                  0.34915708428          1.0000000
            S    1   1.00
                  0.13648422952          1.0000000
            S    1   1.00
                  0.46837581728D-01      1.0000000
            P    4   1.00
                  9.0845000304          -0.23093917426
                  6.2631489717           0.39747614192
                  2.2545193734           0.83026693838
                  1.1180666918           0.51467013112
            P    3   1.00
                194.68918723             0.26265814046D-03
                 11.210013525            0.19952302621
                  7.5298316489          -0.45994479561
            P    1   1.00
                  0.47444492594          1.0000000
            P    1   1.00
                  0.20172354616          1.0000000
            P    1   1.00
                  0.79503144392D-01      1.0000000
            P    1   1.00
                  0.22264519316D-01      1.0000000
            D    6   1.00
                 75.302723665            0.73590238429D-03
                 17.965913830            0.89490827389D-02
                  7.3741298033          -0.76641663693D-01
                  3.2296258578           0.22975404602
                  1.7937840508           0.43991495311
                  0.94633319732          0.35259395198
            D    1   1.00
                  0.46860482223          1.0000000
            D    1   1.00
                  0.20000000000          1.0000000
            D    1   1.00
                  0.68815941916D-01      1.0000000
            F    1   1.00
                  2.1000000              1.0000000
            F    1   1.00
                  0.4180600              1.0000000
            ****
            
            -RB     0
            RB-ECP     3     28
            f potential
              1
            2      3.8431140            -12.3169000
            s-f potential
              3
            2      5.0365510             89.5001980
            2      1.9708490              0.4937610
            2      3.8431140             12.3169000
            p-f potential
              3
            2      4.2583410             58.5689740
            2      1.4707090              0.4317910
            2      3.8431140             12.3169000
            d-f potential
              3
            2      3.0231270             26.2248980
            2      0.6503830              0.9628390
            2      3.8431140             12.3169000
            -SR     0
            SR-ECP     3     28
            f potential
              1
            2      4.6339750            -15.8059920
            s-f potential
              3
            2      7.4000740            135.4794300
            2      3.6063790             17.5344630
            2      4.6339750             15.8059920
            p-f potential
              3
            2      6.4848680             88.3597090
            2      3.2880530             15.3943720
            2      4.6339750             15.8059920
            d-f potential
              3
            2      4.6228410             29.8889870
            2      2.2469040              6.6594140
            2      4.6339750             15.8059920
            -Y     0
            Y-ECP     3     28
            f potential
              2
            2      6.5842120            -19.12219811
            2      3.2921060             -2.43637543
            s-f potential
              4
            2      7.4880494            135.15384412
            2      3.7440247             15.55244130
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            p-f potential
              4
            2      6.4453772             87.78499167
            2      3.2226886             11.56406599
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            d-f potential
              4
            2      4.6584472             29.70100072
            2      2.3292236              5.53996847
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            -ZR     0
            ZR-ECP     3     28
            f potential
              2
            2      7.5400000            -21.09377605
            2      3.7700000             -3.08069427
            s-f potential
              4
            2      8.2000000            150.26759106
            2      4.0897278             18.97621650
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            p-f potential
              4
            2      7.1100000             99.62212372
            2      3.5967980             14.16873329
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            d-f potential
              4
            2      5.3500000             35.04512355
            2      2.4918215              6.11125948
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            -NB     0
            NB-ECP     3     28
            f potential
              2
            2      8.4900000            -22.92954996
            2      4.2500000             -3.66630986
            s-f potential
              4
            2      8.9000000            165.17914349
            2      4.4300000             21.99297437
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            p-f potential
              4
            2      7.7700000            111.79441445
            2      3.9600000             16.63348326
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            d-f potential
              4
            2      6.0500000             38.11224880
            2      2.8400000              8.03916727
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            -MO     0
            MO-ECP     3     28
            f potential
              2
            2      9.4500000            -24.80517707
            2      4.7200000             -4.15378155
            s-f potential
              4
            2      9.7145938            180.10310850
            2      4.6805004             24.99722791
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            p-f potential
              4
            2      8.1421366            123.77275231
            2      4.6259863             19.53022800
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            d-f potential
              4
            2      6.6184148             48.37502229
            2      3.2487516              8.89205274
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            -TC     0
            TC-ECP     3     28
            f potential
              2
            2     10.4000000            -26.56244747
            2      5.2000000             -4.58568054
            s-f potential
              4
            2     10.4223462            195.15916591
            2      5.0365160             28.09260333
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            p-f potential
              4
            2      8.9504494            135.28456622
            2      4.8544394             21.80650430
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            d-f potential
              4
            2      6.9456968             54.32972942
            2      3.9705849             11.15506795
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            -RU     0
            RU-ECP     3     28
            f potential
              2
            2     11.3600000            -28.34061627
            2      5.6800000             -4.94462923
            s-f potential
              4
            2     11.1052693            209.82297122
            2      5.4147454             30.65472642
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            p-f potential
              4
            2      9.7712707            146.33618228
            2      5.0739908             24.12787723
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            d-f potential
              4
            2      7.6714231             67.51589667
            2      4.1365647              9.87010415
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            -RH     0
            RH-ECP     3     28
            f potential
              2
            2     12.3100000            -30.09345572
            2      6.1600000             -5.21848192
            s-f potential
              4
            2     11.7200000            225.34775353
            2      5.8200000             32.82318898
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            p-f potential
              4
            2     10.4200000            158.70941159
            2      5.4500000             26.44410049
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            d-f potential
              4
            2      8.8200000             62.75862572
            2      3.8700000             10.97871947
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            -PD     0
            PD-ECP     3     28
            f potential
              2
            2     13.2700000            -31.92955431
            2      6.6300000             -5.39821694
            s-f potential
              4
            2     12.4300000            240.22904033
            2      6.1707594             35.17194347
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            p-f potential
              4
            2     11.0800000            170.41727605
            2      5.8295541             28.47213287
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            d-f potential
              4
            2      9.5100000             69.01384488
            2      4.1397811             11.75086158
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            -AG     0
            AG-ECP     3     28
            f potential
              2
            2     14.2200000            -33.68992012
            2      7.1100000             -5.53112021
            s-f potential
              4
            2     13.1300000            255.13936452
            2      6.5100000             36.86612154
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            p-f potential
              4
            2     11.7400000            182.18186871
            2      6.2000000             30.35775148
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            d-f potential
              4
            2     10.2100000             73.71926087
            2      4.3800000             12.50211712
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            -CD     0
            CD-ECP     3     28
            f potential
              2
            2     15.1847957            -35.47662555
            2      7.5923978             -5.61767685
            s-f potential
              4
            2     13.8358689            270.00948324
            2      6.8572704             38.76730798
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            p-f potential
              4
            2     12.4049710            193.82962939
            2      6.5677995             31.89652523
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            d-f potential
              4
            2     10.8969253             79.19364700
            2      4.6411649             13.23082674
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            -IN     0
            IN-ECP     3     28
            f potential
              2
            2     12.53905600           -13.72807800
            2     12.55256100           -18.20686600
            s-f potential
              4
            2     15.39282200           281.12235000
            2      8.05586400            61.90147000
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            p-f potential
              6
            2     13.92867200            67.46215400
            2     13.34723400           134.94925000
            2      7.61413200            14.74614000
            2      7.31836500            29.63926200
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            d-f potential
              6
            2     14.03471500            35.49325400
            2     14.51161600            53.17877300
            2      5.55055000             9.17728100
            2      5.05941500            12.39241000
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            -SN     0
            SN-ECP     3     28
            f potential
              2
            2     12.28234800           -12.57633300
            2     12.27215000           -16.59594400
            s-f potential
              4
            2     17.42041400           279.98868200
            2      7.63115500            62.37781000
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            p-f potential
              6
            2     16.13102400            66.16252300
            2     15.62807700           132.17439600
            2      7.32560800            16.33941700
            2      6.94251900            32.48895900
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            d-f potential
              6
            2     15.51497600            36.38744100
            2     15.18816000            54.50784100
            2      5.45602400             8.69682300
            2      5.36310500            12.84020800
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            -SB     0
            SB-ECP     3     28
            f potential
              2
            2     14.44497800           -15.36680100
            2     14.44929500           -20.29613800
            s-f potential
              4
            2     16.33086500           281.07158100
            2      8.55654200            61.71660400
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            p-f potential
              6
            2     14.47033700            67.45738000
            2     13.81619400           134.93350300
            2      8.42492400            14.71634400
            2      8.09272800            29.51851200
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            d-f potential
              6
            2     14.88633100            35.44781500
            2     15.14631900            53.14346600
            2      5.90826700             9.17922300
            2      5.59432200            13.24025300
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            -TE     0
            TE-ECP     3     28
            f potential
              2
            2     15.20616800           -15.74545000
            2     15.20170200           -20.74244800
            s-f potential
              4
            2     16.81447300           281.04584300
            2      8.79352600            61.62065600
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            p-f potential
              6
            2     14.87780100            67.44946400
            2     14.26973100           134.90430400
            2      8.72443500            14.68954700
            2      8.29151500            29.41506300
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            d-f potential
              6
            2     15.20500800            35.43205700
            2     15.22584800            53.13568700
            2      6.07176900             9.06980200
            2      5.80476000            13.12230400
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            -I     0
            I-ECP     3     28
            f potential
              4
            2     19.45860900           -21.84204000
            2     19.34926000           -28.46819100
            2      4.82376700            -0.24371300
            2      4.88431500            -0.32080400
            s-f potential
              7
            2     40.01583500            49.99429300
            2     17.42974700           281.02531700
            2      9.00548400            61.57332600
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            p-f potential
              8
            2     15.35546600            67.44284100
            2     14.97183300           134.88113700
            2      8.96016400            14.67505100
            2      8.25909600            29.37566600
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            d-f potential
              10
            2     15.06890800            35.43952900
            2     14.55532200            53.17605700
            2      6.71864700             9.06719500
            2      6.45639300            13.20693700
            2      1.19177900             0.08933500
            2      1.29115700             0.05238000
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            -XE     0
            XE-ECP     3     28
            f potential
              4
            2     20.88155700           -23.08929500
            2     20.78344300           -30.07447500
            2      5.25338900            -0.28822700
            2      5.36118800            -0.38692400
            s-f potential
              7
            2     40.00518400            49.99796200
            2     17.81221400           281.01330300
            2      9.30415000            61.53825500
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            p-f potential
              8
            2     15.70177200            67.43914200
            2     15.25860800           134.87471100
            2      9.29218400            14.66330000
            2      8.55900300            29.35473000
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            d-f potential
              10
            2     15.18560000            35.43690800
            2     14.28450000            53.19577200
            2      7.12188900             9.04623200
            2      6.99196300            13.22368100
            2      0.62394600             0.08485300
            2      0.64728400             0.04415500
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            -CS     0
            CS-ECP     3     46
            f potential
              1
            2      3.1232690            -28.8843090
            s-f potential
              3
            2      4.0797500             84.5477300
            2      2.4174060             16.6541730
            2      3.1232690             28.8843090
            p-f potential
              3
            2      5.5140800            157.0490590
            2      2.1603160             26.4233070
            2      3.1232690             28.8843090
            d-f potential
              3
            2      1.8074100             13.1727530
            2      0.8581820              3.3428330
            2      3.1232690             28.8843090
            -BA     0
            BA-ECP     3     46
            f potential
              1
            2      3.5894650            -33.4731740
            s-f potential
              3
            2      9.5269860            427.8458160
            2      4.4875100            204.4175300
            2      3.5894650             33.4731740
            p-f potential
              3
            2      8.3159300            293.6058640
            2      4.2922170            294.1933160
            2      3.5894650             33.4731740
            d-f potential
              3
            2      5.9161080            112.5504020
            2      2.8748420            181.7826210
            2      3.5894650             33.4731740
            -LA     0
            LA-ECP     3     46
            f potential
              1
            2      4.0286000            -36.0100160
            s-f potential
              3
            2      3.3099000             91.9321770
            2      1.6550000             -3.7887640
            2      4.0286000             36.0100160
            p-f potential
              3
            2      2.8368000             63.7594860
            2      1.4184000             -0.6479580
            2      4.0286000             36.0100160
            d-f potential
              3
            2      2.0213000             36.1161730
            2      1.0107000              0.2191140
            2      4.0286000             36.0100160
            -HF     0
            HF-ECP     3     60
            f potential
              1
            2      1.78576984            10.04672251
            s-f potential
              3
            2     14.76995900          1499.28471073
            2      7.38497940            40.28210136
            2      1.78576984           -10.04672251
            p-f potential
              3
            2      9.84948950           397.73300533
            2      4.92474450            19.31640586
            2      1.78576984           -10.04672251
            d-f potential
              3
            2      6.09675640           101.32980526
            2      3.04837820             5.87343821
            2      1.78576984           -10.04672251
            -TA     0
            TA-ECP     3     60
            f potential
              1
            2      2.01788111            12.01796094
            s-f potential
              3
            2     14.54640770          1345.88064703
            2      7.27320380            36.76680620
            2      2.01788111           -12.01796094
            p-f potential
              3
            2      9.93556529           378.42530145
            2      4.96778243            22.29309086
            2      2.01788111           -12.01796094
            d-f potential
              3
            2      6.34737691           104.88395571
            2      3.17368846             8.75584805
            2      2.01788111           -12.01796094
            -W     0
            W-ECP     3     60
            f potential
              1
            2      2.25888846            14.15257947
            s-f potential
              3
            2     14.32285640          1192.39588226
            2      7.16142810            32.52293315
            2      2.25888846           -14.15257947
            p-f potential
              3
            2     10.02164110           359.03196711
            2      5.01082040            24.03038019
            2      2.25888846           -14.15257947
            d-f potential
              3
            2      6.59799743           108.30134897
            2      3.29899871            10.98252827
            2      2.25888846           -14.15257947
            -RE     0
            RE-ECP     3     60
            f potential
              1
            2      2.50865059            16.44985227
            s-f potential
              3
            2     14.09930510          1038.95157226
            2      7.04965250            29.56173830
            2      2.50865059           -16.44985227
            p-f potential
              3
            2     10.10771690           339.54350965
            2      5.05385830            24.91369646
            2      2.50865059           -16.44985227
            d-f potential
              3
            2      6.84861794           111.69965275
            2      3.42430897            12.62432927
            2      2.50865059           -16.44985227
            -OS     0
            OS-ECP     3     60
            f potential
              1
            2      2.76707510            18.90945701
            s-f potential
              3
            2     13.87575390           885.40571914
            2      6.93787690            25.96704014
            2      2.76707510           -18.90945701
            p-f potential
              3
            2     10.19379260           320.08390185
            2      5.09689620            26.14876493
            2      2.76707510           -18.90945701
            d-f potential
              3
            2      7.09923846           115.04484313
            2      3.54961923            13.62257457
            2      2.76707510           -18.90945701
            -IR     0
            IR-ECP     3     60
            f potential
              1
            2      3.03407192            21.53103107
            s-f potential
              3
            2     13.65220260           732.26919978
            2      6.82610130            26.48472087
            2      3.03407192           -21.53103107
            p-f potential
              3
            2     10.27986840           299.48947357
            2      5.13993410            26.46623354
            2      3.03407192           -21.53103107
            d-f potential
              3
            2      7.34985897           124.45759451
            2      3.67492949            14.03599518
            2      3.03407192           -21.53103107
            -PT     0
            PT-ECP     3     60
            f potential
              1
            2      3.30956857            24.31437573
            s-f potential
              3
            2     13.42865130           579.22386092
            2      6.71432560            29.66949062
            2      3.30956857           -24.31437573
            p-f potential
              3
            2     10.36594420           280.86077422
            2      5.18297210            26.74538204
            2      3.30956857           -24.31437573
            d-f potential
              3
            2      7.60047949           120.39644429
            2      3.80023974            15.81092058
            2      3.30956857           -24.31437573
            -AU     0
            AU-ECP     3     60
            f potential
              2
            2      4.78982000            30.49008890
            2      2.39491000             5.17107381
            s-f potential
              4
            2     13.20510000           426.84667920
            2      6.60255000            37.00708285
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            p-f potential
              4
            2     10.45202000           261.19958038
            2      5.22601000            26.96249604
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            d-f potential
              4
            2      7.85110000           124.79066561
            2      3.92555000            16.30072573
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            -HG     0
            HG-ECP     3     60
            f potential
              1
            2      3.88579112            30.36499643
            s-f potential
              3
            2     12.98154870           275.73721174
            2      6.49077440            49.08921249
            2      3.88579112           -30.36499643
            p-f potential
              3
            2     10.53809580           241.54007398
            2      5.26904790            27.39659081
            2      3.88579112           -30.36499643
            d-f potential
              3
            2      8.10172051           127.86700761
            2      4.05086026            16.60831151
            2      3.88579112           -30.36499643
            -TL     0
            TL-ECP     3     60
            f potential
              4
            2      5.62639900            15.82548800
            2      5.54895200            21.10402100
            2      2.87494600             2.91512700
            2      2.82145100             3.89690300
            s-f potential
              6
            2     12.16780500           281.28466300
            2      8.29490900            62.43425100
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            p-f potential
              8
            2      7.15149200             4.63340800
            2      5.17286500             9.34175600
            2      9.89107200            72.29925300
            2      9.00339100           144.55803700
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            d-f potential
              8
            2      7.13021800            35.94303900
            2      6.92690600            53.90959300
            2      5.41757000            10.38193900
            2      5.13868100            15.58382200
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            -PB     0
            PB-ECP     3     60
            f potential
              2
            2      3.88751200            12.20989200
            2      3.81196300            16.19029100
            s-f potential
              4
            2     12.29630300           281.28549900
            2      8.63263400            62.52021700
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            p-f potential
              6
            2     10.24179000            72.27689700
            2      8.92417600           144.59108300
            2      6.58134200             4.75869300
            2      6.25540300             9.94062100
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            d-f potential
              6
            2      7.75433600            35.84850700
            2      7.72028100            53.72434200
            2      4.97026400            10.11525600
            2      4.56378900            14.83373100
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            -BI     0
            BI-ECP     3     60
            f potential
              2
            2      4.21454600            13.71338300
            2      4.13340000            18.19430800
            s-f potential
              4
            2     13.04309000           283.26422700
            2      8.22168200            62.47195900
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            p-f potential
              6
            2     10.46777700            72.00149900
            2      9.11890100           144.00227700
            2      6.75479100             5.00794500
            2      6.25259200             9.99155000
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            d-f potential
              6
            2      8.08147400            36.39625900
            2      7.89059500            54.59766400
            2      4.95555600             9.98429400
            2      4.70455900            14.98148500
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            -PO     0
            PO-ECP     3     60
            f potential
              4
            2      5.01327000            17.42829500
            2      4.98464000            23.38035300
            2      1.32676000             0.16339200
            2      1.52875800             0.32456600
            s-f potential
              6
            2     13.27722700           283.24470600
            2      8.39951800            62.39646100
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            p-f potential
              8
            2     10.66568200            71.99171600
            2      9.28375300           143.97187100
            2      6.87274900             4.94961500
            2      6.32615000             9.74049900
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            d-f potential
              8
            2      8.21486600            36.37838300
            2      8.00869600            54.56271500
            2      5.05522700             9.88949900
            2      4.78255300            14.69387700
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            -AT     0
            AT-ECP     3     60
            f potential
              4
            2      5.81216300            19.87019800
            2      5.75371500            26.41645200
            2      2.51347200             0.99497000
            2      2.53626100             1.49070100
            s-f potential
              7
            2     30.20083200            49.95715800
            2     13.61230600           283.21037100
            2      8.52934000            62.28105200
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            p-f potential
              8
            2     10.85406500            71.98237100
            2      9.46822900           143.90353200
            2      7.03111400             4.87175900
            2      6.14385800             8.98305900
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            d-f potential
              8
            2      8.31351500            36.36323700
            2      7.99896500            54.54897000
            2      5.17996600             9.77628500
            2      4.94222600            14.26475500
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            -RN     0
            RN-ECP     3     60
            f potential
              4
            2      6.34857100            21.79729000
            2      6.29594900            28.94680500
            2      2.88211800             1.44736500
            2      2.90804800             2.17796400
            s-f potential
              7
            2     30.15124200            49.96555100
            2     14.52124100           283.07000000
            2      8.05203800            62.00287000
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            p-f potential
              8
            2     11.00994200            71.96911900
            2      9.61762500           143.86055900
            2      7.33600800             4.71476100
            2      6.40625300             9.01306500
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            d-f potential
              8
            2      8.36922000            36.36836500
            2      8.11697500            54.55176100
            2      5.35365600             9.63448700
            2      5.09721200            14.38790200
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            
 Initial command:
 /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1.exe "/projects/academic/jochena/pierpa/VROA36_Benchmark/VROA_532/Experimental_Lasers/New_Molecules/wB97XD_def2SVPD/Gau-24975.inp" -scrdir="/projects/academic/jochena/pierpa/VROA36_Benchmark/VROA_532/Experimental_Lasers/New_Molecules/wB97XD_def2SVPD/"
 Entering Link 1 = /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1.exe PID=     24977.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 16 program.  It is based on
 the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, reproduction and disclosure by the US Government is
 subject to restrictions as set forth in subparagraphs (a)
 and (c) of the Commercial Computer Software - Restricted
 Rights clause in FAR 52.227-19.
  
 Gaussian, Inc.
 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
 the user acknowledges that Gaussian, Inc. is engaged in the
 business of creating and licensing software in the field of
 computational chemistry and represents and warrants to the
 licensee that it is not a competitor of Gaussian, Inc. and that
 it will not use this program in any manner prohibited above.
 ---------------------------------------------------------------
  

 Cite this work as:
 Gaussian 16, Revision A.03,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, 
 G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, 
 J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, 
 J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, 
 F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, 
 T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, 
 G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, 
 J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, 
 T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, 
 F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, 
 V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, 
 J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, 
 J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, 
 J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.
 
 ******************************************
 Gaussian 16:  ES64L-G16RevA.03 25-Dec-2016
                13-Aug-2021 
 ******************************************
 %NoSave
 %nproc=8
 Will use up to    8 processors via shared memory.
 %mem=40GB
 %chk=11_L-cysteine_conformer03_STD_wB97XD_def2SVPD
 ----------------------------------------------------------------------
 #P wB97XD/Gen Integral=UltraFineGrid SCF=(NoSymm,MaxCyc=120) Polar=ROA
  Guess=Read Geom=Check CPHF=RdFreq
 ----------------------------------------------------------------------
 1/29=2,38=1,83=21,172=1/1;
 2/12=2,40=1/2;
 3/5=7,11=2,14=-4,25=1,30=1,36=2,74=-58,75=-5,116=-2/1,2,3;
 4/5=1,9=2/1;
 5/5=2,7=120,38=6,98=1/2;
 8/6=4,10=90,11=11/1;
 10/13=10,49=112,72=3/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7/8=1,25=21/16;
 99/5=1/99;
 Leave Link    1 at Fri Aug 13 10:47:06 2021, MaxMem=  5368709120 cpu:               2.6 elap:               0.4
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l101.exe)
 -----------------
 ROA calculations.
 -----------------
 Structure from the checkpoint file:  "11_L-cysteine_conformer03_STD_wB97XD_def2SVPD.chk"
 Charge =  0 Multiplicity = 1
 No Z-Matrix found in chk file; cartesian coordinates used.
  C                                                -0.845083000000     -0.629592000000     -0.368271000000
  S                                                -2.550001000000     -0.095448000000      0.006088000000
  C                                                 0.226047000000      0.230257000000      0.301697000000
  N                                                 0.230514000000      1.644976000000     -0.071029000000
  C                                                 1.626082000000     -0.372622000000      0.070101000000
  O                                                 1.833639000000     -1.553873000000      0.022374000000
  O                                                 2.594384000000      0.543967000000     -0.033960000000
  H                                                 0.080049000000      0.184070000000      1.385128000000
  H                                                -0.754916000000     -0.556797000000     -1.454089000000
  H                                                -0.711209000000     -1.674807000000     -0.104070000000
  H                                                 2.140357000000      1.414613000000      0.015206000000
  H                                                 0.043667000000      1.756367000000     -1.062669000000
  H                                                -0.495184000000      2.149627000000      0.421558000000
  H                                                -2.582802000000     -0.549740000000      1.270248000000
 Recover connectivity data from disk.
 ITRead=  0  0  0  0  0  0  0  0  0  0  0  0  0  0
 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
 NAtoms=     14 NQM=       14 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          32          12          14          12          16          16           1           1           1
 AtmWgt=  12.0000000  31.9720718  12.0000000  14.0030740  12.0000000  15.9949146  15.9949146   1.0078250   1.0078250   1.0078250
 NucSpn=           0           0           0           2           0           0           0           1           1           1
 AtZEff=   3.6000000  13.6000000   3.6000000   4.5500000   3.6000000   5.6000000   5.6000000   1.0000000   1.0000000   1.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   0.4037610   0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460
 AtZNuc=   6.0000000  16.0000000   6.0000000   7.0000000   6.0000000   8.0000000   8.0000000   1.0000000   1.0000000   1.0000000

  Atom        11          12          13          14
 IAtWgt=           1           1           1           1
 AtmWgt=   1.0078250   1.0078250   1.0078250   1.0078250
 NucSpn=           1           1           1           1
 AtZEff=   1.0000000   1.0000000   1.0000000   1.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000   1.0000000   1.0000000
 Using perturbation frequencies:    0.088559
 Leave Link  101 at Fri Aug 13 10:47:06 2021, MaxMem=  5368709120 cpu:               1.5 elap:               0.3
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.845083   -0.629592   -0.368271
      2         16           0       -2.550001   -0.095448    0.006088
      3          6           0        0.226047    0.230257    0.301697
      4          7           0        0.230514    1.644976   -0.071029
      5          6           0        1.626082   -0.372622    0.070101
      6          8           0        1.833639   -1.553873    0.022374
      7          8           0        2.594384    0.543967   -0.033960
      8          1           0        0.080049    0.184070    1.385128
      9          1           0       -0.754916   -0.556797   -1.454089
     10          1           0       -0.711209   -1.674807   -0.104070
     11          1           0        2.140357    1.414613    0.015206
     12          1           0        0.043667    1.756367   -1.062669
     13          1           0       -0.495184    2.149627    0.421558
     14          1           0       -2.582802   -0.549740    1.270248
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  S    1.825431   0.000000
     3  C    1.528240   2.810678   0.000000
     4  N    2.533559   3.281202   1.463002   0.000000
     5  C    2.522867   4.185761   1.541816   2.457281   0.000000
     6  O    2.860498   4.619910   2.417745   3.579297   1.200297
     7  O    3.649512   5.184125   2.412488   2.607964   1.337375
     8  H    2.142971   2.982791   1.094199   2.068158   2.104619
     9  H    1.091984   2.359511   2.159752   2.780599   2.833060
    10  H    1.086370   2.426451   2.161565   3.450926   2.681222
    11  H    3.638500   4.927456   2.269220   1.925618   1.860565
    12  H    2.639103   3.361335   2.055181   1.015219   2.884406
    13  H    2.910381   3.071685   2.053904   1.011905   3.314367
    14  H    2.389726   1.343710   3.071827   3.811896   4.380232
                    6          7          8          9         10
     6  O    0.000000
     7  O    2.232227   0.000000
     8  H    2.820039   2.909505   0.000000
     9  H    3.142407   3.800823   3.050771   0.000000
    10  H    2.550856   3.981811   2.509825   1.753399   0.000000
    11  H    2.984298   0.983149   2.763294   3.798406   4.205969
    12  H    3.916504   3.005713   2.909493   2.478240   3.641662
    13  H    4.393026   3.511562   2.263355   3.303066   3.866426
    14  H    4.697917   5.449808   2.764498   3.280736   2.580191
                   11         12         13         14
    11  H    0.000000
    12  H    2.382167   0.000000
    13  H    2.766124   1.627250   0.000000
    14  H    5.267072   4.202258   3.516391   0.000000
 Stoichiometry    C3H7NO2S
 Framework group  C1[X(C3H7NO2S)]
 Deg. of freedom    36
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 9.08D-16
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.845083   -0.629592   -0.368271
      2         16           0       -2.550001   -0.095448    0.006088
      3          6           0        0.226047    0.230257    0.301697
      4          7           0        0.230514    1.644976   -0.071029
      5          6           0        1.626082   -0.372622    0.070101
      6          8           0        1.833639   -1.553873    0.022374
      7          8           0        2.594384    0.543967   -0.033960
      8          1           0        0.080049    0.184070    1.385128
      9          1           0       -0.754916   -0.556797   -1.454089
     10          1           0       -0.711209   -1.674807   -0.104070
     11          1           0        2.140357    1.414613    0.015206
     12          1           0        0.043667    1.756367   -1.062669
     13          1           0       -0.495184    2.149627    0.421558
     14          1           0       -2.582802   -0.549740    1.270248
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.5284471           1.1655463           0.9618237
 Leave Link  202 at Fri Aug 13 10:47:06 2021, MaxMem=  5368709120 cpu:               0.2 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l301.exe)
 General basis read from cards:  (5D, 7F)
 Centers:       8      9     10     11     12     13     14
 S 3 1.00
     Exponent=  1.3010701000D+01 Coefficients=  1.9682158000D-02
     Exponent=  1.9622572000D+00 Coefficients=  1.3796524000D-01
     Exponent=  4.4453796000D-01 Coefficients=  4.7831935000D-01
 S 1 1.00
     Exponent=  1.2194962000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  8.0000000000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  1.1704099050D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       1      3      5
 S 5 1.00
     Exponent=  1.2384016938D+03 Coefficients=  5.4568832082D-03
     Exponent=  1.8629004992D+02 Coefficients=  4.0638409211D-02
     Exponent=  4.2251176346D+01 Coefficients=  1.8025593888D-01
     Exponent=  1.1676557932D+01 Coefficients=  4.6315121755D-01
     Exponent=  3.5930506482D+00 Coefficients=  4.4087173314D-01
 S 1 1.00
     Exponent=  4.0245147363D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  1.3090182668D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  6.7053540256D-02 Coefficients=  1.0000000000D+00
 P 3 1.00
     Exponent=  9.4680970621D+00 Coefficients=  3.8387871728D-02
     Exponent=  2.0103545142D+00 Coefficients=  2.1117025112D-01
     Exponent=  5.4771004707D-01 Coefficients=  5.1328172114D-01
 P 1 1.00
     Exponent=  1.5268613795D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  8.0000000000D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.1713185140D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       4
 S 5 1.00
     Exponent=  1.7128415853D+03 Coefficients= -5.3934125305D-03
     Exponent=  2.5764812677D+02 Coefficients= -4.0221581118D-02
     Exponent=  5.8458245853D+01 Coefficients= -1.7931144990D-01
     Exponent=  1.6198367905D+01 Coefficients= -4.6376317823D-01
     Exponent=  5.0052600809D+00 Coefficients= -4.4171422662D-01
 S 1 1.00
     Exponent=  5.8731856571D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  1.8764592253D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  9.6171241529D-02 Coefficients=  1.0000000000D+00
 P 3 1.00
     Exponent=  1.3571470233D+01 Coefficients= -4.0072398852D-02
     Exponent=  2.9257372874D+00 Coefficients= -2.1807045028D-01
     Exponent=  7.9927750754D-01 Coefficients= -5.1294466049D-01
 P 1 1.00
     Exponent=  2.1954348034D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.0000000000D+00 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.6697708112D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       6      7
 S 5 1.00
     Exponent=  2.2661767785D+03 Coefficients= -5.3431809926D-03
     Exponent=  3.4087010191D+02 Coefficients= -3.9890039230D-02
     Exponent=  7.7363135167D+01 Coefficients= -1.7853911985D-01
     Exponent=  2.1479644940D+01 Coefficients= -4.6427684959D-01
     Exponent=  6.6589433124D+00 Coefficients= -4.4309745172D-01
 S 1 1.00
     Exponent=  8.0975975668D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  2.5530772234D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  7.6572453250D-02 Coefficients=  1.0000000000D+00
 P 3 1.00
     Exponent=  1.7721504317D+01 Coefficients=  4.3394573193D-02
     Exponent=  3.8635505440D+00 Coefficients=  2.3094120765D-01
     Exponent=  1.0480920883D+00 Coefficients=  5.1375311064D-01
 P 1 1.00
     Exponent=  2.7641544411D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  6.9002276350D-02 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.2000000000D+00 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.7992024323D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       2
 S 5 1.00
     Exponent=  9.1849303010D+03 Coefficients= -2.2294387756D-03
     Exponent=  1.3815105503D+03 Coefficients= -1.6683029937D-02
     Exponent=  3.1387147580D+02 Coefficients= -7.5262436116D-02
     Exponent=  8.8053870623D+01 Coefficients= -1.9376827038D-01
     Exponent=  2.7039914905D+01 Coefficients= -1.7718020803D-01
 S 3 1.00
     Exponent=  4.5648731303D+01 Coefficients= -1.0736062573D-01
     Exponent=  4.9664522326D+00 Coefficients=  6.5066293018D-01
     Exponent=  2.0116242047D+00 Coefficients=  5.9712155354D-01
 S 1 1.00
     Exponent=  3.5661077013D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  1.3507221477D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  4.4999823506D-02 Coefficients=  1.0000000000D+00
 P 5 1.00
     Exponent=  2.6198233439D+02 Coefficients= -9.2729929822D-03
     Exponent=  6.1306894736D+01 Coefficients= -6.6547669241D-02
     Exponent=  1.9103729887D+01 Coefficients= -2.4828595903D-01
     Exponent=  6.6567720378D+00 Coefficients= -4.8703847402D-01
     Exponent=  2.3959635161D+00 Coefficients= -3.9337850312D-01
 P 1 1.00
     Exponent=  6.1776161679D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  1.6993376871D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  4.1706793676D-02 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  5.5000000000D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.0172853717D-01 Coefficients=  1.0000000000D+00
 ****
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   223 symmetry adapted cartesian basis functions of A   symmetry.
 There are   209 symmetry adapted basis functions of A   symmetry.
   209 basis functions,   315 primitive gaussians,   223 cartesian basis functions
    32 alpha electrons       32 beta electrons
       nuclear repulsion energy       374.2313020602 Hartrees.
 IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000
 ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121
 HFx  wShort=  0.000000 wLong=  0.200000 cFull=  0.222036 cShort=  0.000000 cLong=  0.777964
 DFx  wShort=  0.000000 wLong=  0.200000 cFull=  0.000000 cShort=  0.000000 cLong=  1.000000
 NAtoms=   14 NActive=   14 NUniq=   14 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 R6Disp:  Grimme-D2 Dispersion energy=       -0.0069494237 Hartrees.
 Nuclear repulsion after empirical dispersion term =      374.2243526364 Hartrees.
 Leave Link  301 at Fri Aug 13 10:47:08 2021, MaxMem=  5368709120 cpu:               6.9 elap:               0.9
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 One-electron integral symmetry used in STVInt
 NBasis=   209 RedAO= T EigKep=  6.31D-05  NBF=   209
 NBsUse=   209 1.00D-06 EigRej= -1.00D+00 NBFU=   209
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   223   223   223   223   223 MxSgAt=    14 MxSgA2=    14.
 Leave Link  302 at Fri Aug 13 10:47:08 2021, MaxMem=  5368709120 cpu:               2.4 elap:               0.4
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l303.exe)
 DipDrv:  MaxL=2.
 Leave Link  303 at Fri Aug 13 10:47:09 2021, MaxMem=  5368709120 cpu:               0.5 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l401.exe)
 Initial guess from the checkpoint file:  "11_L-cysteine_conformer03_STD_wB97XD_def2SVPD.chk"
 SCF N**3 symmetry information disabled.
 B after Tr=     0.000000    0.000000   -0.000000
         Rot=    1.000000   -0.000000    0.000000   -0.000000 Ang=   0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Fri Aug 13 10:47:09 2021, MaxMem=  5368709120 cpu:               2.3 elap:               0.3
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l502.exe)
 Integral symmetry usage will be decided dynamically.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=  5368709120 LenX=  5368605636 LenY=  5368555466
 Requested convergence on RMS density matrix=1.00D-08 within 120 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=T KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         1 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -721.499271695094    
 DIIS: error= 4.12D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -721.499271695094     IErMin= 1 ErrMin= 4.12D-03
 ErrMax= 4.12D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-02 BMatP= 1.16D-02
 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.12D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.395 Goal=   None    Shift=    0.000
 GapD=    0.395 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1.
 RMSDP=4.51D-03 MaxDP=1.29D-01              OVMax= 1.77D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.51D-03    CP:  9.95D-01
 E= -721.508990941526     Delta-E=       -0.009719246432 Rises=F Damp=F
 DIIS: error= 7.99D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -721.508990941526     IErMin= 2 ErrMin= 7.99D-04
 ErrMax= 7.99D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-04 BMatP= 1.16D-02
 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.99D-03
 Coeff-Com: -0.477D-02 0.100D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.473D-02 0.100D+01
 Gap=     0.388 Goal=   None    Shift=    0.000
 RMSDP=8.25D-04 MaxDP=2.64D-02 DE=-9.72D-03 OVMax= 6.07D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.50D-04    CP:  9.92D-01  1.15D+00
 E= -721.509369976722     Delta-E=       -0.000379035196 Rises=F Damp=F
 DIIS: error= 7.43D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -721.509369976722     IErMin= 3 ErrMin= 7.43D-04
 ErrMax= 7.43D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-04 BMatP= 4.08D-04
 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.43D-03
 Coeff-Com: -0.468D-01 0.463D+00 0.584D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.465D-01 0.459D+00 0.587D+00
 Gap=     0.388 Goal=   None    Shift=    0.000
 RMSDP=1.49D-04 MaxDP=4.15D-03 DE=-3.79D-04 OVMax= 2.72D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.04D-04    CP:  9.92D-01  1.18D+00  1.03D+00
 E= -721.509574058643     Delta-E=       -0.000204081920 Rises=F Damp=F
 DIIS: error= 1.13D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -721.509574058643     IErMin= 4 ErrMin= 1.13D-04
 ErrMax= 1.13D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.55D-06 BMatP= 2.89D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03
 Coeff-Com: -0.145D-01 0.766D-01 0.169D+00 0.768D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.145D-01 0.765D-01 0.169D+00 0.769D+00
 Gap=     0.388 Goal=   None    Shift=    0.000
 RMSDP=6.49D-05 MaxDP=2.10D-03 DE=-2.04D-04 OVMax= 7.68D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.65D-05    CP:  9.91D-01  1.18D+00  1.11D+00  1.15D+00
 E= -721.509583001636     Delta-E=       -0.000008942994 Rises=F Damp=F
 DIIS: error= 5.78D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -721.509583001636     IErMin= 5 ErrMin= 5.78D-05
 ErrMax= 5.78D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-06 BMatP= 9.55D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.144D-02-0.384D-01-0.326D-01 0.293D+00 0.776D+00
 Coeff:      0.144D-02-0.384D-01-0.326D-01 0.293D+00 0.776D+00
 Gap=     0.388 Goal=   None    Shift=    0.000
 RMSDP=2.26D-05 MaxDP=6.03D-04 DE=-8.94D-06 OVMax= 3.83D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.18D-05    CP:  9.91D-01  1.19D+00  1.14D+00  1.22D+00  1.04D+00
 E= -721.509584984501     Delta-E=       -0.000001982864 Rises=F Damp=F
 DIIS: error= 1.32D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -721.509584984501     IErMin= 6 ErrMin= 1.32D-05
 ErrMax= 1.32D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-07 BMatP= 1.87D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.121D-02-0.183D-01-0.198D-01 0.769D-01 0.296D+00 0.664D+00
 Coeff:      0.121D-02-0.183D-01-0.198D-01 0.769D-01 0.296D+00 0.664D+00
 Gap=     0.388 Goal=   None    Shift=    0.000
 RMSDP=5.23D-06 MaxDP=3.21D-04 DE=-1.98D-06 OVMax= 1.14D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.72D-06    CP:  9.91D-01  1.19D+00  1.14D+00  1.24D+00  1.10D+00
                    CP:  1.11D+00
 E= -721.509585121271     Delta-E=       -0.000000136770 Rises=F Damp=F
 DIIS: error= 5.66D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -721.509585121271     IErMin= 7 ErrMin= 5.66D-06
 ErrMax= 5.66D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-08 BMatP= 1.26D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.233D-03-0.788D-03-0.170D-02-0.194D-01-0.174D-01 0.245D+00
 Coeff-Com:  0.794D+00
 Coeff:      0.233D-03-0.788D-03-0.170D-02-0.194D-01-0.174D-01 0.245D+00
 Coeff:      0.794D+00
 Gap=     0.388 Goal=   None    Shift=    0.000
 RMSDP=2.43D-06 MaxDP=1.74D-04 DE=-1.37D-07 OVMax= 7.79D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.36D-06    CP:  9.91D-01  1.19D+00  1.14D+00  1.24D+00  1.13D+00
                    CP:  1.23D+00  1.22D+00
 E= -721.509585145485     Delta-E=       -0.000000024214 Rises=F Damp=F
 DIIS: error= 3.45D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -721.509585145485     IErMin= 8 ErrMin= 3.45D-06
 ErrMax= 3.45D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-09 BMatP= 1.86D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.311D-04 0.205D-02 0.190D-02-0.207D-01-0.503D-01 0.256D-01
 Coeff-Com:  0.414D+00 0.627D+00
 Coeff:     -0.311D-04 0.205D-02 0.190D-02-0.207D-01-0.503D-01 0.256D-01
 Coeff:      0.414D+00 0.627D+00
 Gap=     0.388 Goal=   None    Shift=    0.000
 RMSDP=9.55D-07 MaxDP=7.60D-05 DE=-2.42D-08 OVMax= 2.34D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.75D-07    CP:  9.91D-01  1.19D+00  1.14D+00  1.24D+00  1.13D+00
                    CP:  1.27D+00  1.32D+00  1.17D+00
 E= -721.509585150856     Delta-E=       -0.000000005371 Rises=F Damp=F
 DIIS: error= 5.20D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -721.509585150856     IErMin= 9 ErrMin= 5.20D-07
 ErrMax= 5.20D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-10 BMatP= 5.33D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.387D-04 0.766D-03 0.825D-03-0.477D-02-0.144D-01-0.238D-01
 Coeff-Com:  0.355D-01 0.182D+00 0.824D+00
 Coeff:     -0.387D-04 0.766D-03 0.825D-03-0.477D-02-0.144D-01-0.238D-01
 Coeff:      0.355D-01 0.182D+00 0.824D+00
 Gap=     0.388 Goal=   None    Shift=    0.000
 RMSDP=5.17D-07 MaxDP=4.76D-05 DE=-5.37D-09 OVMax= 8.92D-06

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.71D-07    CP:  9.91D-01  1.19D+00  1.14D+00  1.24D+00  1.13D+00
                    CP:  1.29D+00  1.40D+00  1.36D+00  1.26D+00
 E= -721.509585151292     Delta-E=       -0.000000000437 Rises=F Damp=F
 DIIS: error= 2.05D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -721.509585151292     IErMin=10 ErrMin= 2.05D-07
 ErrMax= 2.05D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-11 BMatP= 2.33D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.113D-04 0.497D-04 0.700D-04 0.637D-03 0.816D-03-0.896D-02
 Coeff-Com: -0.293D-01-0.150D-01 0.232D+00 0.820D+00
 Coeff:     -0.113D-04 0.497D-04 0.700D-04 0.637D-03 0.816D-03-0.896D-02
 Coeff:     -0.293D-01-0.150D-01 0.232D+00 0.820D+00
 Gap=     0.388 Goal=   None    Shift=    0.000
 RMSDP=1.51D-07 MaxDP=1.04D-05 DE=-4.37D-10 OVMax= 2.79D-06

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.77D-08    CP:  9.91D-01  1.19D+00  1.14D+00  1.24D+00  1.13D+00
                    CP:  1.29D+00  1.41D+00  1.42D+00  1.36D+00  1.06D+00
 E= -721.509585151324     Delta-E=       -0.000000000031 Rises=F Damp=F
 DIIS: error= 4.92D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -721.509585151324     IErMin=11 ErrMin= 4.92D-08
 ErrMax= 4.92D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-12 BMatP= 2.40D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.246D-05-0.756D-04-0.865D-04 0.638D-03 0.170D-02 0.666D-03
 Coeff-Com: -0.926D-02-0.212D-01-0.332D-01 0.144D+00 0.917D+00
 Coeff:      0.246D-05-0.756D-04-0.865D-04 0.638D-03 0.170D-02 0.666D-03
 Coeff:     -0.926D-02-0.212D-01-0.332D-01 0.144D+00 0.917D+00
 Gap=     0.388 Goal=   None    Shift=    0.000
 RMSDP=5.08D-08 MaxDP=4.17D-06 DE=-3.14D-11 OVMax= 1.12D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.52D-08    CP:  9.91D-01  1.19D+00  1.14D+00  1.24D+00  1.13D+00
                    CP:  1.29D+00  1.42D+00  1.44D+00  1.41D+00  1.16D+00
                    CP:  1.19D+00
 E= -721.509585151302     Delta-E=        0.000000000022 Rises=F Damp=F
 DIIS: error= 1.72D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=11 EnMin= -721.509585151324     IErMin=12 ErrMin= 1.72D-08
 ErrMax= 1.72D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-13 BMatP= 1.57D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.148D-05-0.241D-04-0.291D-04 0.130D-03 0.401D-03 0.853D-03
 Coeff-Com: -0.145D-03-0.469D-02-0.274D-01-0.302D-01 0.268D+00 0.793D+00
 Coeff:      0.148D-05-0.241D-04-0.291D-04 0.130D-03 0.401D-03 0.853D-03
 Coeff:     -0.145D-03-0.469D-02-0.274D-01-0.302D-01 0.268D+00 0.793D+00
 Gap=     0.388 Goal=   None    Shift=    0.000
 RMSDP=8.59D-09 MaxDP=3.91D-07 DE= 2.18D-11 OVMax= 3.70D-07

 SCF Done:  E(RwB97XD) =  -721.509585151     A.U. after   12 cycles
            NFock= 12  Conv=0.86D-08     -V/T= 2.0059
 KE= 7.172581340265D+02 PE=-2.449980655319D+03 EE= 6.369885835047D+02
 Leave Link  502 at Fri Aug 13 10:48:02 2021, MaxMem=  5368709120 cpu:             414.3 elap:              52.0
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   209
 NBasis=   209 NAE=    32 NBE=    32 NFC=     0 NFV=     0
 NROrb=    209 NOA=    32 NOB=    32 NVA=   177 NVB=   177

 **** Warning!!: The largest alpha MO coefficient is  0.29509205D+02

 Leave Link  801 at Fri Aug 13 10:48:02 2021, MaxMem=  5368709120 cpu:               0.4 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1002.exe)
 Minotr:  Closed shell wavefunction.
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
                with respect to quadrupole field.
          Differentiating once with respect to magnetic field using GIAOs.
          Electric field/nuclear overlap derivatives assumed to be zero.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
         4257 words used for storage of precomputed grid.
 Two-electron integral symmetry used by symmetrizing perturbed Fock matrices.
          MDV=    5368709120 using IRadAn=       1.
          Solving linear equations simultaneously, MaxMat=     384.
          Doing perturbations at frequencies    0.088559
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=      6100 IOpCl=  0 I1Cent=           7 NGrid=          14
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 FoFJK:  IHMeth= 1 ICntrl=    6127 DoSepK=T KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         1 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 CalDSu exits because no D1Ps are significant.
          There are    12 degrees of freedom in the 1st order CPHF.  IDoFFX=0 NUNeed=    12.
     11 vectors produced by pass  0 Test12= 9.44D-14 8.33D-09 XBig12= 1.00D+00 2.16D-01.
 AX will form    11 AO Fock derivatives at one time.
     11 vectors produced by pass  1 Test12= 9.44D-14 8.33D-09 XBig12= 1.96D-01 1.34D-01.
     11 vectors produced by pass  2 Test12= 9.44D-14 8.33D-09 XBig12= 2.87D-02 3.32D-02.
     11 vectors produced by pass  3 Test12= 9.44D-14 8.33D-09 XBig12= 2.31D-03 1.01D-02.
     11 vectors produced by pass  4 Test12= 9.44D-14 8.33D-09 XBig12= 1.36D-04 3.07D-03.
     11 vectors produced by pass  5 Test12= 9.44D-14 8.33D-09 XBig12= 4.04D-06 3.61D-04.
     11 vectors produced by pass  6 Test12= 9.44D-14 8.33D-09 XBig12= 1.31D-07 6.59D-05.
     11 vectors produced by pass  7 Test12= 9.44D-14 8.33D-09 XBig12= 2.57D-09 8.51D-06.
     11 vectors produced by pass  8 Test12= 9.44D-14 8.33D-09 XBig12= 4.61D-11 1.17D-06.
      9 vectors produced by pass  9 Test12= 9.44D-14 8.33D-09 XBig12= 6.44D-13 1.10D-07.
      3 vectors produced by pass 10 Test12= 9.44D-14 8.33D-09 XBig12= 1.01D-14 1.57D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 3.20D-14
 Solved reduced A of dimension   111 with    12 vectors.
 FullF1:  Do perturbations      1 to      12.
 SCF Polarizability for W=    0.088559:
                1             2             3 
      1  0.893382D+02
      2  0.512120D+00  0.759725D+02
      3 -0.218187D+01  0.445116D+00  0.605586D+02
 Isotropic polarizability for W=    0.088559       75.29 Bohr**3.
 Dipole-quadrupole polarizability for W=    0.088559:
                 1             2             3 
      1  -0.831754D+02 -0.344426D+01  0.280333D+01
      2   0.505047D+02  0.296919D+01 -0.641133D+01
      3   0.326706D+02  0.475075D+00  0.360800D+01
      4  -0.241235D+01 -0.124776D+02 -0.890034D+00
      5   0.697201D+01 -0.301299D+01 -0.627512D+02
      6   0.958312D+00  0.136140D+01  0.284129D+01
 Dipole-magnetic dipole polarizability for W=    0.088559:
                 1             2             3 
      1   0.876756D+00  0.385130D+01 -0.204971D+01
      2   0.500009D+01 -0.179812D+01 -0.342572D+02
      3   0.359274D+01  0.116817D+02  0.291711D+01
 DQ contribution to OR G for W=    0.088559:
                 1             2             3 
      1  -0.212295D+01  0.777273D+01 -0.236621D+01
      2  -0.416868D+01 -0.184835D+01 -0.954218D+02
      3   0.103191D+01  0.629823D+02  0.397130D+01
 Optical Rotation G' tensor for W=    0.088559:
                 1             2             3 
      1   0.287594D-01 -0.176234D+01 -0.552546D+00
      2  -0.176234D+01  0.143485D+01  0.158895D+01
      3  -0.552546D+00  0.158895D+01  0.532144D+00
 OR G Eigenvalues:    -1.3241    -0.2042     3.5241  Iso=    -0.6653
 Eigenvectors:
   (1)   0.691558   0.637420  -0.339770
   (2)   0.561783  -0.178963   0.807696
   (3)  -0.454035   0.749445   0.481855
 w=    0.088559 a.u., Optical Rotation Beta=     -0.6653 au.
 Molar Mass =    121.1538 grams/mole, [Alpha] ( 5145.0 A) =     -278.44 deg.
 PxScal for PaGxPb-FJK:  IOpCl= 0 ISclPx=1 IMOff=     1 NMtTot=    25 NTT=   21945 ScalPx= 7.05D+01
 PxSclF for G(T1ab):  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    36 NTT=   21945 IRwP= 19996     0 IPTmp= 19977     0 ScalPx= 1.39D+03
 FullF1:  Do perturbations      1 to      30.
          There are    36 degrees of freedom in the 2nd order CPHF.
     30 vectors produced by pass  0 Test12= 1.57D-14 2.78D-09 XBig12= 1.00D+00 3.65D-01.
     30 vectors produced by pass  1 Test12= 1.57D-14 2.78D-09 XBig12= 8.98D-02 3.23D-02.
     30 vectors produced by pass  2 Test12= 1.57D-14 2.78D-09 XBig12= 1.60D-03 8.01D-03.
     30 vectors produced by pass  3 Test12= 1.57D-14 2.78D-09 XBig12= 1.99D-05 6.95D-04.
     30 vectors produced by pass  4 Test12= 1.57D-14 2.78D-09 XBig12= 2.38D-07 5.40D-05.
     30 vectors produced by pass  5 Test12= 1.57D-14 2.78D-09 XBig12= 1.65D-09 5.75D-06.
     30 vectors produced by pass  6 Test12= 1.57D-14 2.78D-09 XBig12= 1.08D-11 4.51D-07.
     30 vectors produced by pass  7 Test12= 1.57D-14 2.78D-09 XBig12= 6.27D-14 2.91D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 1.44D-15
 Solved reduced A of dimension   240 with    30 vectors.
 PxScal for FxTab-FJK:  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    30 NTT=   21945 ScalPx= 3.26D+03
 PxScal for FxTab-XC:  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    30 NTT=   21945 ScalPx= 3.26D+03
 PxSclF for G(Xab):  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    36 NTT=   21945 IRwP= 19978     0 IPTmp= 19973     0 ScalPx= 1.87D+03
 FullF1:  Do perturbations      1 to      30.
 End of Minotr F.D. properties on file   721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.893382D+02  0.512120D+00 -0.218187D+01
      2   0.512120D+00  0.759725D+02  0.445116D+00
      3  -0.218187D+01  0.445116D+00  0.605586D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1   0.876756D+00  0.385130D+01 -0.204971D+01
      2   0.500009D+01 -0.179812D+01 -0.342572D+02
      3   0.359274D+01  0.116817D+02  0.291711D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1  -0.831754D+02 -0.344426D+01  0.280333D+01
      2   0.505047D+02  0.296919D+01 -0.641133D+01
      3   0.326706D+02  0.475075D+00  0.360800D+01
      4  -0.241235D+01 -0.124776D+02 -0.890034D+00
      5   0.697201D+01 -0.301299D+01 -0.627512D+02
      6   0.958312D+00  0.136140D+01  0.284129D+01
 End of Minotr F.D. properties on file   722 Mask=       B NFrqRd=     1 NDeriv=    42 ND12= 1 LenFil=    1515:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.827200D+01 -0.282052D+01 -0.169967D+01 -0.505323D+01 -0.173692D+01
      2  -0.282052D+01  0.521619D+00  0.478096D+00 -0.173692D+01  0.306823D+01
      3  -0.169967D+01  0.478096D+00  0.156793D+00  0.650584D-01 -0.723022D+00
                 6             7             8             9            10 
      1   0.650584D-01 -0.315100D+01 -0.935685D-01 -0.738785D+00 -0.164696D+02
      2  -0.723022D+00 -0.935685D-01 -0.158364D+01  0.122899D+00  0.220828D+01
      3  -0.353525D+00 -0.738785D+00  0.122899D+00  0.574020D+01  0.443026D+00
                11            12            13            14            15 
      1   0.220828D+01  0.443026D+00  0.452285D+01 -0.318684D+01 -0.594006D-01
      2  -0.294069D+01 -0.436034D+00 -0.318684D+01  0.746282D+00 -0.298131D+00
      3  -0.436034D+00 -0.120784D+01 -0.594006D-01 -0.298131D+00  0.290280D+01
                16            17            18            19            20 
      1  -0.642049D+00 -0.123196D+00 -0.218429D+01 -0.291036D+01  0.228407D+01
      2  -0.123196D+00 -0.107420D+01  0.265530D+01  0.228407D+01  0.853561D+00
      3  -0.218429D+01  0.265530D+01 -0.691047D+01  0.144764D+00  0.521723D+00
                21            22            23            24            25 
      1   0.144764D+00  0.526451D+01  0.653563D-01 -0.116490D+00  0.182688D+01
      2   0.521723D+00  0.653563D-01 -0.182837D+01  0.601907D+00  0.107923D+01
      3   0.646922D+00 -0.116490D+00  0.601907D+00  0.681492D+00  0.853495D+00
                26            27            28            29            30 
      1   0.107923D+01  0.853495D+00  0.270220D+01 -0.126293D+01 -0.114285D+01
      2   0.912266D+00  0.217194D+00 -0.126293D+01  0.244890D+01 -0.110653D+00
      3   0.217194D+00 -0.577506D+01 -0.114285D+01 -0.110653D+00  0.137480D+01
                31            32            33            34            35 
      1  -0.167154D+01  0.211635D+01  0.356973D+00 -0.148885D+01  0.145350D+00
      2   0.211635D+01  0.399396D+01 -0.473081D+00  0.145350D+00 -0.133144D+00
      3   0.356973D+00 -0.473081D+00 -0.801108D+00  0.132507D+01 -0.102790D+01
                36            37            38            39            40 
      1   0.132507D+01  0.377229D+01 -0.203238D+01  0.279046D+00 -0.150519D+01
      2  -0.102790D+01 -0.203238D+01 -0.124983D+01 -0.342211D-01 -0.247674D+01
      3   0.418532D+01  0.279046D+00 -0.342211D-01  0.287237D+00 -0.171718D+00
                41            42            43            44            45 
      1  -0.247674D+01 -0.171718D+00  0.171161D+00 -0.317989D+00  0.198351D+00
      2   0.632976D+01  0.119685D+00 -0.317989D+00 -0.474514D+00  0.361543D+00
      3   0.119685D+00  0.592890D+00  0.198351D+00  0.361543D+00  0.380273D+00
                46            47            48            49            50 
      1   0.191599D+01 -0.315109D+01 -0.114485D+00 -0.448965D+01  0.300842D+01
      2  -0.315109D+01  0.248797D+01 -0.755212D-01  0.300842D+01 -0.131109D+02
      3  -0.114485D+00 -0.755212D-01  0.306845D+00  0.615939D-01 -0.134450D+00
                51            52            53            54            55 
      1   0.615939D-01 -0.626514D-01  0.887590D-01  0.107131D+01  0.867379D+01
      2  -0.134450D+00  0.887590D-01 -0.224117D+00 -0.310034D+01  0.183247D+01
      3  -0.250210D+01  0.107131D+01 -0.310034D+01 -0.318072D+00 -0.223290D+00
                56            57            58            59            60 
      1   0.183247D+01 -0.223290D+00 -0.156349D+01  0.369427D+01 -0.126117D+00
      2   0.234810D+01 -0.199401D+00  0.369427D+01 -0.122909D+01 -0.158234D+00
      3  -0.199401D+00  0.101206D+01 -0.126117D+00 -0.158234D+00  0.478502D+00
                61            62            63            64            65 
      1  -0.126210D+01  0.340705D-01  0.186905D+01 -0.325210D+00 -0.534300D+00
      2   0.340705D-01 -0.411209D-01  0.112196D+01 -0.534300D+00 -0.304886D+00
      3   0.186905D+01  0.112196D+01 -0.427515D+00  0.100027D+01 -0.514705D-01
                66            67            68            69            70 
      1   0.100027D+01 -0.126919D+01 -0.150580D+00  0.862070D-01  0.179772D+01
      2  -0.514705D-01 -0.150580D+00  0.499149D+00  0.917271D+00 -0.189556D+00
      3  -0.816356D+00  0.862070D-01  0.917271D+00 -0.271423D+00 -0.300702D+00
                71            72            73            74            75 
      1  -0.189556D+00 -0.300702D+00 -0.403958D+00  0.327625D+00 -0.743631D+00
      2   0.135958D+01  0.270161D-01  0.327625D+00  0.975872D-01 -0.303792D-01
      3   0.270161D-01  0.709043D+01 -0.743631D+00 -0.303792D-01  0.473425D+00
                76            77            78            79            80 
      1   0.115784D+01  0.278346D+00 -0.146354D+00 -0.192922D+01 -0.114335D+00
      2   0.278346D+00 -0.430485D+00 -0.938366D+00 -0.114335D+00 -0.110187D+01
      3  -0.146354D+00 -0.938366D+00  0.425069D+00  0.975142D+00 -0.786824D+00
                81            82            83            84            85 
      1   0.975142D+00  0.337153D+00 -0.763543D+00  0.426995D+00 -0.247892D+01
      2  -0.786824D+00 -0.763543D+00 -0.255207D-01 -0.366180D-01  0.108640D+01
      3  -0.779914D+01  0.426995D+00 -0.366180D-01  0.326450D-01  0.805988D-01
                86            87            88            89            90 
      1   0.108640D+01  0.805988D-01  0.159187D+01 -0.314815D+00  0.214108D+00
      2  -0.709493D+01  0.149589D+00 -0.314815D+00  0.104477D+01 -0.905017D+00
      3   0.149589D+00 -0.938518D+00  0.214108D+00 -0.905017D+00 -0.508040D-01
                91            92            93            94            95 
      1  -0.199108D+01  0.189481D+01  0.494234D-01  0.494526D+01 -0.767344D-02
      2   0.189481D+01 -0.643096D+00  0.123363D+00 -0.767344D-02  0.485842D+01
      3   0.494234D-01  0.123363D+00  0.326259D+00  0.337621D-01 -0.239088D-01
                96            97            98            99           100 
      1   0.337621D-01  0.324742D+00 -0.361062D-01  0.646967D+00  0.156059D+00
      2  -0.239088D-01 -0.361062D-01  0.169328D+00  0.562776D+00  0.538576D+00
      3   0.863095D+00  0.646967D+00  0.562776D+00  0.636635D-01 -0.435063D+00
               101           102           103           104           105 
      1   0.538576D+00 -0.435063D+00  0.510716D+00 -0.176716D+00  0.309350D+00
      2  -0.358190D+00  0.574737D+00 -0.176716D+00  0.125936D+01 -0.819973D+00
      3   0.574737D+00 -0.549020D+00  0.309350D+00 -0.819973D+00  0.884016D+00
               106           107           108           109           110 
      1  -0.134332D+01  0.153861D+00 -0.807335D+00 -0.279615D+01  0.196553D+01
      2   0.153861D+00 -0.229693D+01  0.208014D+01  0.196553D+01 -0.302482D+01
      3  -0.807335D+00  0.208014D+01 -0.593982D+01  0.951435D+00 -0.630606D+00
               111           112           113           114           115 
      1   0.951435D+00  0.252930D+01 -0.193546D+01 -0.561821D+00  0.210743D+01
      2  -0.630606D+00 -0.193546D+01  0.345253D+01  0.749688D+00 -0.795534D+00
      3  -0.997901D+00 -0.561821D+00  0.749688D+00  0.998274D+00 -0.875232D+00
               116           117           118           119           120 
      1  -0.795534D+00 -0.875232D+00 -0.933130D+00 -0.486596D+00  0.106403D+01
      2   0.163895D+01  0.123083D+01 -0.486596D+00 -0.210693D+00 -0.930143D-01
      3   0.123083D+01  0.110168D+01  0.106403D+01 -0.930143D-01 -0.104586D+01
               121           122           123           124           125 
      1  -0.899283D+00 -0.578215D+00  0.188357D+00  0.205939D+01  0.483834D+00
      2  -0.578215D+00 -0.513943D+00  0.103102D+01  0.483834D+00  0.180464D+01
      3   0.188357D+00  0.103102D+01 -0.295946D+01 -0.224715D+01 -0.255958D+01
               126 
      1  -0.224715D+01
      2  -0.255958D+01
      3   0.865932D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.194162D+01 -0.374597D+00  0.623329D+00  0.334129D+00 -0.522190D+01
      2   0.590175D+01 -0.136377D+01  0.139537D+00  0.245637D+00  0.585091D+00
      3  -0.459127D+01  0.525266D+01  0.227139D+01  0.125433D+02  0.482418D+01
                 6             7             8             9            10 
      1  -0.254081D+01 -0.204380D+01  0.253534D+01  0.485761D+01  0.700550D+00
      2   0.369021D+00 -0.963881D+01  0.100332D+01 -0.154966D+01 -0.576078D+01
      3  -0.141787D+01  0.273304D+01 -0.271829D+01  0.325751D+00  0.136535D+02
                11            12            13            14            15 
      1   0.767059D+00 -0.164310D+01  0.281886D+01  0.669473D-01 -0.887969D+01
      2   0.698632D+00  0.846031D+01 -0.145058D+01  0.248207D+00 -0.754811D+01
      3  -0.133484D+02 -0.164264D+01  0.762060D+01  0.325545D+01 -0.217899D+01
                16            17            18            19            20 
      1  -0.153271D+01  0.648009D+01 -0.335461D+00  0.163333D+01  0.581425D+00
      2  -0.916488D+01 -0.841220D+01  0.215851D+02  0.374360D+01  0.130561D+01
      3   0.476356D+00 -0.445815D+01  0.902481D+01 -0.611215D+01 -0.709203D+01
                21            22            23            24            25 
      1   0.660852D+00  0.521014D+00  0.105751D+00 -0.570504D+00  0.170664D+01
      2   0.374858D+01 -0.577548D+00 -0.226216D+01 -0.298779D+01 -0.261638D+01
      3  -0.121749D+00 -0.138757D+01  0.400556D+01  0.275500D+00 -0.862300D+00
                26            27            28            29            30 
      1   0.395876D+01 -0.334146D+00  0.313363D+01 -0.407473D+00 -0.421369D+01
      2  -0.590652D+00 -0.403831D+01 -0.132572D+01 -0.165689D+01  0.483195D+01
      3   0.156238D+01  0.133704D+00  0.886510D+01 -0.950506D+01 -0.180867D+01
                31            32            33            34            35 
      1  -0.228744D+01  0.272112D+01 -0.260022D+01 -0.380927D+01  0.640393D+01
      2  -0.179332D+00  0.121300D+01  0.105448D+01 -0.200693D+01  0.645044D+00
      3   0.343190D+00 -0.117360D+01  0.750653D+00 -0.472643D+01 -0.149742D+00
                36            37            38            39            40 
      1  -0.879225D+01 -0.133709D+01  0.756983D+00 -0.170828D+00  0.164928D+01
      2   0.307656D+01 -0.374150D+01 -0.270812D+00 -0.644964D+01  0.155833D+01
      3   0.337671D+01  0.777229D+01  0.181083D+01  0.159251D+00  0.498695D+00
                41            42            43            44            45 
      1  -0.465299D+00  0.941577D+01 -0.510946D+00  0.954066D+01  0.505732D+00
      2   0.162627D+01  0.241106D+01 -0.182033D+02  0.204148D+01  0.340901D+01
      3  -0.124983D+02 -0.119521D+01 -0.340627D+01 -0.190195D+01 -0.124091D+01
                46            47            48            49            50 
      1  -0.263601D+00 -0.354881D-01  0.276957D+01 -0.692576D-01 -0.906597D+00
      2  -0.618459D-01 -0.523893D-01  0.537795D+01  0.533567D+00 -0.962809D+00
      3   0.116384D+01 -0.652493D+01  0.675442D-01  0.101736D+02  0.233544D+02
                51            52            53            54            55 
      1  -0.112961D+02  0.644338D+00  0.801329D+00 -0.648339D+00  0.695724D+00
      2  -0.577723D+01  0.288435D+01 -0.575258D+01 -0.117990D+01 -0.443247D-01
      3   0.526370D+00  0.188780D+01  0.521589D+00  0.550071D+01  0.418983D+01
                56            57            58            59            60 
      1  -0.235023D+00 -0.272743D+01  0.205903D+00  0.134163D+00 -0.371067D+01
      2   0.280640D+00  0.922014D+01 -0.105907D+01 -0.135424D+00  0.153656D+01
      3  -0.172768D+02 -0.258675D-01 -0.133832D+02  0.876382D+01 -0.191528D+00
                61            62            63            64            65 
      1  -0.260113D+00  0.199469D+01  0.289654D+00 -0.553710D+00 -0.798565D+00
      2   0.617954D+01  0.119491D+01 -0.183592D+01  0.168371D+01  0.189739D+00
      3   0.615005D+00  0.192984D+01 -0.207329D+01 -0.144394D-01 -0.382112D+00
                66            67            68            69            70 
      1  -0.200425D+00 -0.409591D+00  0.451197D+00 -0.389694D+00 -0.164097D+00
      2   0.812630D-01  0.226062D+00  0.722337D+00  0.192305D+00 -0.300141D+01
      3   0.653739D-01  0.170178D+01 -0.738041D-01 -0.136798D+00  0.373514D+00
                71            72            73            74            75 
      1   0.256101D+01 -0.109242D+01 -0.723699D+00 -0.677007D+00  0.304546D+00
      2   0.150567D-01  0.292535D+01  0.113788D+01  0.245918D+00  0.103910D+01
      3  -0.443507D+00 -0.672007D+00  0.258923D+00 -0.156298D+01  0.376217D+00
                76            77            78            79            80 
      1  -0.537792D+00 -0.224146D+00 -0.105786D+00  0.599950D+00  0.222855D+01
      2   0.695053D+00  0.118510D+01 -0.344470D+00 -0.488924D+01  0.507690D+00
      3   0.319578D+00 -0.350275D+00 -0.711335D+00  0.150552D+01 -0.446624D+00
                81            82            83            84            85 
      1  -0.558849D+01  0.917429D+00 -0.547081D+00  0.587687D+00 -0.147831D+01
      2   0.741527D+01 -0.167889D+00 -0.158267D+00  0.129905D+01 -0.112323D+01
      3  -0.114398D+01 -0.324109D+01 -0.675251D+00 -0.685639D+00  0.537451D+01
                86            87            88            89            90 
      1   0.431399D+01 -0.278372D+01  0.758821D+00 -0.977431D+00  0.213100D+00
      2   0.968315D+00  0.573414D+00 -0.638722D+00  0.277796D+00  0.950298D-01
      3  -0.711266D+01  0.147376D+00 -0.227566D+01  0.147546D+01 -0.750778D+00
                91            92            93            94            95 
      1  -0.351631D+00 -0.287647D-01 -0.760270D+00 -0.168209D+00 -0.227852D+00
      2  -0.193979D+00  0.407931D+00 -0.117517D+01  0.230409D+00 -0.241976D+00
      3  -0.954268D+01  0.892109D+01 -0.297369D+00  0.124147D+02 -0.176235D+02
                96            97            98            99           100 
      1  -0.108056D+01 -0.955130D+00  0.993732D+00 -0.331057D+00  0.610771D+00
      2   0.248303D+01 -0.162102D+01  0.181331D+01  0.111102D+00 -0.105042D+01
      3   0.618043D+00  0.267225D+00 -0.927401D+00 -0.216717D+00 -0.554956D+00
               101           102           103           104           105 
      1  -0.526797D+00  0.173012D+01 -0.398449D+00  0.171404D+01 -0.233517D+01
      2  -0.171758D+00 -0.277705D+00 -0.177468D-01 -0.605643D+00 -0.482290D-01
      3   0.899177D+00 -0.561891D+00  0.185260D+01 -0.442245D+00  0.102109D+01
               106           107           108           109           110 
      1   0.242378D+01 -0.224568D+01  0.125513D+02 -0.259924D+01  0.122307D+01
      2  -0.281845D+01  0.470124D+00 -0.261724D+01  0.189850D+01  0.229732D+00
      3  -0.295916D+01  0.127050D+01 -0.308554D+01 -0.105029D+02  0.281083D+01
               111           112           113           114           115 
      1   0.311480D+01  0.145621D+01 -0.147530D+01 -0.217405D+01  0.261331D+01
      2   0.103816D+00 -0.171060D+00  0.509377D+00 -0.464094D+00 -0.207771D+01
      3   0.241884D+01  0.711063D+01 -0.380228D+01 -0.152687D+01  0.619738D+01
               116           117           118           119           120 
      1  -0.925466D+00 -0.176002D+01  0.791621D-01  0.302255D+00 -0.751632D-01
      2  -0.571195D+00 -0.432215D+00 -0.310676D+01  0.539394D+00  0.387682D+01
      3  -0.164560D+01 -0.184846D+01 -0.160207D+01 -0.131303D+01 -0.439118D+00
               121           122           123           124           125 
      1  -0.548552D+00 -0.120982D+01 -0.122474D+01  0.787303D+00  0.463647D+01
      2   0.108950D+01 -0.284968D+01  0.855004D+01  0.294726D+01  0.710045D+01
      3  -0.516798D+00 -0.869368D+00  0.293029D+01  0.173972D+00  0.593151D+01
               126 
      1   0.689126D+00
      2  -0.258749D+02
      3  -0.732999D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.449734D+02  0.828380D+01  0.512751D+01  0.189815D+02  0.135620D+02
      2   0.224720D+02 -0.414739D+01 -0.358461D+01 -0.939310D+01 -0.143933D+02
      3   0.225015D+02 -0.413641D+01 -0.154290D+01 -0.958841D+01  0.831321D+00
      4   0.450098D+01 -0.102069D+02 -0.249994D+01  0.957645D+01 -0.266899D+01
      5   0.474828D+01 -0.249987D+01 -0.554221D+01  0.310544D+00 -0.330823D+00
      6   0.493271D+01  0.207413D+01 -0.194143D+00 -0.364088D+00  0.320725D+01
                 6             7             8             9            10 
      1  -0.196379D+01  0.131358D+02 -0.201360D+01  0.115671D+02  0.995899D+02
      2   0.177813D+01 -0.748914D+01  0.263609D+01  0.252646D+01 -0.501952D+02
      3   0.185651D+00 -0.564666D+01 -0.622489D+00 -0.140936D+02 -0.493947D+02
      4   0.349324D+00  0.101165D+01  0.456630D+01  0.211714D+00 -0.474812D+01
      5   0.110765D+01  0.282978D+01 -0.607535D+00 -0.500364D+01 -0.152082D+01
      6   0.292011D+01  0.607794D+00  0.600247D+00 -0.398540D+01 -0.255057D+00
                11            12            13            14            15 
      1  -0.116255D+02 -0.234584D+01 -0.224096D+02  0.296801D+01 -0.371043D+01
      2   0.770100D+01  0.433360D-01  0.167234D+02  0.154407D+02  0.888383D-01
      3   0.392453D+01  0.230250D+01  0.568616D+01 -0.184087D+02  0.362159D+01
      4   0.299862D+02  0.308372D+01  0.313320D+02  0.235907D+01  0.308025D+01
      5   0.315903D+01  0.168802D+02  0.732272D+00  0.339869D+01 -0.139488D+02
      6   0.205647D-02  0.121807D+01  0.866354D+00  0.266115D+01  0.105648D+02
                16            17            18            19            20 
      1  -0.162059D+01 -0.257642D+01  0.521674D+01  0.282011D-01  0.276959D+01
      2  -0.296800D+01 -0.254386D+01 -0.804365D+01  0.367142D+01 -0.210439D+01
      3   0.458859D+01  0.512028D+01  0.282691D+01 -0.369962D+01 -0.665195D+00
      4   0.229638D+01  0.602773D+01 -0.132408D+02  0.593388D+01  0.668515D+01
      5   0.246751D+02 -0.126557D+02  0.381765D+02  0.166288D+01 -0.530421D-01
      6   0.525790D+00  0.141909D+02  0.976283D+01 -0.149969D+01 -0.131434D+01
                21            22            23            24            25 
      1  -0.921449D+00 -0.958719D+01  0.523584D+00 -0.150772D+01 -0.956981D+01
      2  -0.909770D+00  0.434528D+01 -0.436892D+01  0.315764D+00  0.352366D+01
      3   0.183122D+01  0.524191D+01  0.384534D+01  0.119196D+01  0.604615D+01
      4   0.427712D+00 -0.683124D+01 -0.946105D+01 -0.783272D+00  0.250547D+01
      5   0.180298D+01  0.115354D+01  0.107925D-01 -0.354878D+01 -0.178841D+00
      6   0.635149D+00 -0.238623D+01  0.760932D+00 -0.225406D+01 -0.183695D+00
                26            27            28            29            30 
      1  -0.357254D-01  0.622730D+01  0.143711D+02 -0.845847D+01  0.122020D+01
      2   0.264800D+01  0.829538D+01 -0.123496D+02  0.122114D+02  0.130300D+01
      3  -0.261227D+01 -0.145227D+02 -0.202152D+01 -0.375296D+01 -0.252320D+01
      4  -0.871425D+00 -0.817525D+00  0.579782D+01 -0.374773D+01 -0.264020D+01
      5  -0.201248D-01 -0.123364D+01  0.832343D+00 -0.843638D+00  0.457775D+01
      6   0.126735D+01 -0.173279D+01 -0.523636D+01  0.162324D+01  0.743259D+01
                31            32            33            34            35 
      1  -0.218633D+01 -0.142698D+02  0.729875D+00 -0.103811D+01 -0.174604D+01
      2   0.745619D+01  0.233868D+02 -0.298605D+01  0.264855D+01 -0.212128D+01
      3  -0.526986D+01 -0.911695D+01  0.225618D+01 -0.161044D+01  0.386732D+01
      4   0.246967D+01  0.127831D+02  0.115079D+01 -0.370413D+01  0.108656D+01
      5  -0.766022D+00  0.483746D+00  0.233393D+01  0.400405D+01  0.231215D+01
      6   0.286671D+01 -0.378972D+01  0.213865D+01  0.720429D+01 -0.206875D+01
                36            37            38            39            40 
      1   0.499226D+01 -0.107395D+02 -0.123059D+02 -0.629668D+00  0.109894D+01
      2  -0.201591D+01  0.349300D+01  0.111259D+02 -0.124822D+01  0.471257D+01
      3  -0.297634D+01  0.724655D+01  0.118006D+01  0.187789D+01 -0.581151D+01
      4   0.604131D+01 -0.859596D+01 -0.153172D+02 -0.148101D+00 -0.233083D+02
      5   0.170188D+01 -0.639650D+00  0.315860D+00 -0.832662D+01  0.147784D+01
      6   0.142185D+02  0.778512D+00 -0.297116D-01 -0.151273D+01 -0.937173D+00
                41            42            43            44            45 
      1   0.765124D+01 -0.415639D-01  0.266513D+01  0.315674D+01 -0.450144D+01
      2  -0.196423D+02  0.239086D+00 -0.276760D+01 -0.219884D+01 -0.646404D+01
      3   0.119911D+02 -0.197522D+00  0.102470D+00 -0.957899D+00  0.109655D+02
      4   0.300242D+02  0.766615D+00 -0.602320D+00  0.294442D+01  0.301803D+01
      5  -0.242045D+00  0.258745D+01  0.273710D+01  0.231694D+01  0.363376D+01
      6   0.152398D+01 -0.134220D+02  0.250198D+00  0.321001D+01 -0.780428D+00
                46            47            48            49            50 
      1   0.128651D+02 -0.604102D+01 -0.247817D+00 -0.125565D+02 -0.235240D+02
      2  -0.244162D+01 -0.248804D+01  0.464999D+00 -0.155484D+01  0.442038D+02
      3  -0.104234D+02  0.852906D+01 -0.217182D+00  0.141113D+02 -0.206797D+02
      4  -0.189347D+02  0.244200D+02  0.847869D-01  0.271820D+02 -0.567492D+02
      5   0.433904D+00 -0.382247D+00  0.842842D+01 -0.153071D+01  0.847987D+00
      6  -0.355212D+00  0.352307D+00 -0.380579D+01  0.111294D+01 -0.136196D+01
                51            52            53            54            55 
      1   0.462088D+00 -0.707029D+00 -0.194947D+00 -0.418076D+01  0.556864D+02
      2  -0.115134D+00  0.983602D+00  0.741730D+00  0.299814D+01 -0.326289D+02
      3  -0.346954D+00 -0.276573D+00 -0.546783D+00  0.118262D+01 -0.230575D+02
      4  -0.115655D+00  0.447939D+00 -0.129975D+01 -0.131060D+02  0.215139D+02
      5  -0.110962D+02  0.966436D+01 -0.132477D+02 -0.110090D+01 -0.320426D-01
      6   0.174516D+02 -0.403567D+01  0.140540D+02  0.561706D+00 -0.364632D+00
                56            57            58            59            60 
      1   0.926320D+01  0.383869D-01 -0.536975D+01  0.130299D+02  0.475820D+00
      2  -0.253423D+01  0.262321D+00  0.651759D+01 -0.525222D+01 -0.254320D+00
      3  -0.672897D+01 -0.300708D+00 -0.114785D+01 -0.777768D+01 -0.221500D+00
      4   0.220386D+02 -0.424073D+00  0.202706D+02  0.285577D+01 -0.105312D+01
      5   0.134110D+00  0.170296D+02  0.314413D+00 -0.902449D+00  0.421587D+01
      6  -0.401853D+00  0.469206D+01 -0.797077D+00 -0.927020D+00  0.723384D+01
                61            62            63            64            65 
      1  -0.134912D+01 -0.102235D+01  0.654381D+01  0.999344D-01 -0.561277D+00
      2   0.131083D+01 -0.322926D-01 -0.829689D+01 -0.334961D+01  0.267152D+00
      3   0.382923D-01  0.105465D+01  0.175308D+01  0.324968D+01  0.294125D+00
      4  -0.625181D+00 -0.181740D+01  0.546609D+01 -0.382112D+00  0.179519D+00
      5   0.159254D+02  0.626295D+01 -0.300491D+01 -0.703630D+00  0.109980D+00
      6   0.197465D+01  0.518899D+01 -0.537586D+00  0.635178D+00  0.255149D+00
                66            67            68            69            70 
      1   0.780379D+00 -0.220954D-01 -0.397948D+01  0.285303D+00  0.220366D+01
      2   0.100555D+01 -0.775728D+00  0.839978D+00  0.938296D+00  0.941515D+00
      3  -0.178593D+01  0.797823D+00  0.313950D+01 -0.122360D+01 -0.314517D+01
      4   0.295309D+00  0.221818D+01  0.808330D+00  0.349844D+00 -0.104277D+01
      5   0.425706D+01 -0.365841D+00  0.149802D+00  0.271286D+00  0.401625D+01
      6  -0.459798D+00  0.136289D+00 -0.355871D+00  0.555958D+01 -0.215729D+00
                71            72            73            74            75 
      1  -0.118673D+01 -0.168606D+02  0.311037D+01 -0.730182D+00  0.220353D+01
      2   0.924918D+00 -0.121309D+02 -0.441267D+01  0.171424D+00  0.384632D+00
      3   0.261816D+00  0.289916D+02  0.130229D+01  0.558757D+00 -0.258816D+01
      4   0.826394D+00  0.551002D+00 -0.653764D+00  0.186097D+01  0.146297D+01
      5  -0.990526D-02  0.148168D+01 -0.562785D+00  0.911451D+00  0.591342D+01
      6   0.384422D+01  0.263516D+01  0.501689D+00 -0.522936D+00 -0.305615D+00
                76            77            78            79            80 
      1  -0.265216D+01 -0.469471D+01  0.109509D+00  0.601705D+01 -0.244620D+01
      2   0.131600D+01  0.210410D+01  0.106478D+01 -0.107660D+01  0.648379D+00
      3   0.133615D+01  0.259060D+01 -0.117429D+01 -0.494045D+01  0.179782D+01
      4   0.424364D+00  0.296218D+00  0.126256D+01  0.193106D+01  0.896419D+00
      5   0.571102D+00  0.129465D+01 -0.557225D+00  0.220748D+01  0.112486D+01
      6  -0.516162D+00  0.893409D+00  0.511092D+01 -0.101885D+01  0.526599D+01
                81            82            83            84            85 
      1  -0.224511D+02  0.157650D+01  0.195802D+01 -0.672850D+00  0.903589D+01
      2  -0.844941D+01  0.190975D+01 -0.221713D+01  0.987540D+00 -0.802297D+01
      3   0.309005D+02 -0.348624D+01  0.259110D+00 -0.314690D+00 -0.101292D+01
      4  -0.792546D-01 -0.516907D+00  0.586712D+01  0.111157D+00  0.248769D+01
      5   0.103509D+02 -0.224661D+00  0.370255D+00  0.178006D+01 -0.329082D+00
      6   0.903384D+01 -0.670459D+00 -0.190265D+00 -0.478133D+00  0.784650D-01
                86            87            88            89            90 
      1  -0.199498D+02 -0.366034D+00 -0.388606D+01  0.289029D+01 -0.432451D+01
      2   0.281197D+02 -0.108849D+01  0.270458D+01 -0.367681D+01  0.225715D+01
      3  -0.816989D+01  0.145452D+01  0.118148D+01  0.786513D+00  0.206737D+01
      4   0.738703D+01 -0.103408D+00  0.426437D+00 -0.168780D+01  0.551454D+00
      5   0.571154D+00  0.114630D+01  0.105580D+01  0.818855D+00  0.142855D+00
      6   0.720956D+00  0.410716D+01 -0.143538D+01  0.493870D+01 -0.307143D+00
                91            92            93            94            95 
      1  -0.136483D+02  0.505543D+01 -0.235881D+00  0.175128D+02 -0.672145D+01
      2   0.109645D+02 -0.182678D+01  0.395382D+00 -0.925320D+01  0.104547D+02
      3   0.268377D+01 -0.322866D+01 -0.159501D+00 -0.825958D+01 -0.373322D+01
      4   0.295929D+01 -0.798998D+00  0.247550D+00  0.751347D+01  0.203604D+02
      5   0.267372D+00 -0.192069D+00 -0.143361D+01 -0.263174D+00  0.559965D+00
      6  -0.333501D-01  0.856729D-01  0.139064D+01  0.487721D+00  0.301538D+00
                96            97            98            99           100 
      1  -0.808223D-01  0.656860D+00 -0.302653D+00 -0.644782D+00 -0.147474D+01
      2   0.495071D-01 -0.393039D+00  0.318450D+00  0.715074D-01  0.113293D+01
      3   0.313152D-01 -0.263821D+00 -0.157974D-01  0.573275D+00  0.341810D+00
      4   0.230623D-01  0.255546D+00  0.738121D+00  0.284390D+01 -0.262701D+00
      5   0.450185D+01  0.309288D+01  0.262108D+01  0.307568D+00  0.554845D+00
      6   0.177049D+01  0.172667D+01  0.263763D+01  0.425456D+00 -0.149206D+01
               101           102           103           104           105 
      1   0.196313D+01 -0.201640D+01  0.148347D+00 -0.431403D+01  0.285709D+01
      2  -0.209888D+01  0.111789D+01 -0.413341D+00  0.445666D+01 -0.316477D+01
      3   0.135748D+00  0.898512D+00  0.264994D+00 -0.142628D+00  0.307675D+00
      4   0.248878D+01 -0.215011D+01  0.278706D+01 -0.163063D+01  0.951487D+00
      5  -0.127236D+01  0.208781D+01 -0.138523D+00  0.287154D+00 -0.831408D+00
      6   0.261414D+01 -0.329144D+01  0.160271D+01 -0.389410D+01  0.652317D+01
               106           107           108           109           110 
      1  -0.685910D+00  0.760271D+01 -0.125286D+02 -0.287276D+01  0.783948D+01
      2  -0.238342D+00 -0.549502D+01 -0.727423D+00  0.702692D+01 -0.130370D+02
      3   0.924251D+00 -0.210768D+01  0.132560D+02 -0.415416D+01  0.519747D+01
      4  -0.313625D+01  0.131296D+01 -0.210011D+01 -0.884886D+01  0.925955D+01
      5   0.212216D+01 -0.166428D+00 -0.160049D+00 -0.166143D+01  0.154357D+01
      6  -0.337558D+01  0.101717D+02 -0.222722D+02  0.522833D+01 -0.436836D+01
               111           112           113           114           115 
      1   0.102878D+01  0.493310D+01 -0.878772D+01 -0.221368D+01  0.227510D+01
      2  -0.273501D+01 -0.857420D+01  0.148780D+02  0.400071D+01 -0.320681D+01
      3   0.170624D+01  0.364110D+01 -0.609032D+01 -0.178703D+01  0.931714D+00
      4   0.341617D+01  0.862451D+01 -0.844135D+01 -0.253935D+01  0.454199D+01
      5   0.142981D+01  0.101996D+00 -0.126915D+01 -0.104624D+01  0.171119D+01
      6  -0.540097D+01 -0.365101D+01  0.506203D+01  0.463807D+01 -0.500352D+01
               116           117           118           119           120 
      1  -0.453096D+01 -0.449959D+01  0.549882D+01  0.327255D+01 -0.623804D+01
      2   0.548313D+01  0.322250D+01 -0.485163D+01 -0.136447D+01  0.396755D+01
      3  -0.952164D+00  0.127710D+01 -0.647189D+00 -0.190808D+01  0.227049D+01
      4  -0.334083D+01 -0.411905D+01  0.274943D+01  0.325731D+01 -0.821845D+00
      5  -0.207100D+01 -0.183580D+01 -0.533647D+01 -0.855914D+00  0.116740D+02
      6   0.704494D+01  0.495749D+01 -0.216960D+01 -0.179229D+00  0.800988D-01
               121           122           123           124           125 
      1   0.273155D+01 -0.214191D+01  0.466760D+01 -0.664239D+01  0.210916D+01
      2  -0.240084D+01  0.106887D+01 -0.272865D+00  0.748139D+01  0.237068D+01
      3  -0.330712D+00  0.107304D+01 -0.439474D+01 -0.838991D+00 -0.447983D+01
      4   0.459176D+01  0.258926D+01 -0.552100D+01 -0.430581D+01 -0.938170D+01
      5  -0.126835D+01 -0.485947D+01  0.148643D+02  0.154755D+02  0.138337D+02
      6  -0.681320D+00 -0.435746D+01  0.821629D+01  0.349116D+01  0.562653D+01
               126 
      1  -0.492821D+01
      2  -0.136153D+02
      3   0.185435D+02
      4   0.147792D+02
      5  -0.456380D+02
      6  -0.115343D+02
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Aug 13 10:56:32 2021, MaxMem=  5368709120 cpu:            4065.9 elap:             509.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -89.03666 -19.31119 -19.25678 -14.47709 -10.44021
 Alpha  occ. eigenvalues --  -10.37208 -10.35214  -8.08278  -6.03760  -6.03397
 Alpha  occ. eigenvalues --   -6.02762  -1.20441  -1.12119  -1.02703  -0.90738
 Alpha  occ. eigenvalues --   -0.82668  -0.73971  -0.70040  -0.65512  -0.60861
 Alpha  occ. eigenvalues --   -0.58492  -0.55712  -0.55076  -0.52713  -0.50987
 Alpha  occ. eigenvalues --   -0.49101  -0.46650  -0.42936  -0.41332  -0.39721
 Alpha  occ. eigenvalues --   -0.36450  -0.34029
 Alpha virt. eigenvalues --    0.04751   0.06682   0.07412   0.08016   0.09377
 Alpha virt. eigenvalues --    0.10079   0.12496   0.13211   0.13514   0.14204
 Alpha virt. eigenvalues --    0.15195   0.15393   0.17984   0.18658   0.19024
 Alpha virt. eigenvalues --    0.20052   0.21141   0.22035   0.22235   0.23067
 Alpha virt. eigenvalues --    0.23705   0.24743   0.25747   0.26511   0.27525
 Alpha virt. eigenvalues --    0.29125   0.29633   0.30811   0.31765   0.31905
 Alpha virt. eigenvalues --    0.33619   0.34025   0.34519   0.36158   0.37176
 Alpha virt. eigenvalues --    0.37788   0.39072   0.39564   0.40015   0.41045
 Alpha virt. eigenvalues --    0.41478   0.42625   0.43596   0.44152   0.44473
 Alpha virt. eigenvalues --    0.45220   0.46095   0.46896   0.47436   0.48196
 Alpha virt. eigenvalues --    0.50305   0.51011   0.51483   0.52154   0.52415
 Alpha virt. eigenvalues --    0.53873   0.54088   0.54708   0.55933   0.56743
 Alpha virt. eigenvalues --    0.57829   0.57983   0.59201   0.60236   0.60794
 Alpha virt. eigenvalues --    0.62012   0.62996   0.64298   0.66056   0.68057
 Alpha virt. eigenvalues --    0.68379   0.70997   0.71855   0.72475   0.72787
 Alpha virt. eigenvalues --    0.75200   0.77003   0.77640   0.79682   0.80178
 Alpha virt. eigenvalues --    0.81550   0.81908   0.83877   0.86106   0.87198
 Alpha virt. eigenvalues --    0.91164   0.91635   0.93384   0.94115   0.96793
 Alpha virt. eigenvalues --    0.98119   1.00291   1.01523   1.04116   1.05206
 Alpha virt. eigenvalues --    1.08551   1.09343   1.09785   1.12633   1.13955
 Alpha virt. eigenvalues --    1.16875   1.17828   1.19106   1.21511   1.21566
 Alpha virt. eigenvalues --    1.25688   1.28527   1.30339   1.31236   1.35164
 Alpha virt. eigenvalues --    1.38179   1.41381   1.45342   1.47220   1.48188
 Alpha virt. eigenvalues --    1.54415   1.56693   1.59440   1.62788   1.65654
 Alpha virt. eigenvalues --    1.66898   1.73353   1.74035   1.77531   1.79496
 Alpha virt. eigenvalues --    1.80970   1.83702   1.86678   1.87973   1.91101
 Alpha virt. eigenvalues --    1.92152   1.93806   1.96710   1.99214   2.00665
 Alpha virt. eigenvalues --    2.02744   2.05325   2.05856   2.08366   2.10710
 Alpha virt. eigenvalues --    2.15387   2.16266   2.21932   2.22455   2.24014
 Alpha virt. eigenvalues --    2.26473   2.28411   2.32403   2.35750   2.37118
 Alpha virt. eigenvalues --    2.40326   2.43311   2.47609   2.51902   2.55366
 Alpha virt. eigenvalues --    2.61940   2.65805   2.68452   2.81717   2.90781
 Alpha virt. eigenvalues --    2.94278   2.95950   2.98445   3.02815   3.06684
 Alpha virt. eigenvalues --    3.11645   3.14339   3.16650   3.21756   3.25973
 Alpha virt. eigenvalues --    3.34580   3.45613   3.53565   3.62563   3.70842
 Alpha virt. eigenvalues --    3.90934   4.03566
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    4.867097   0.269781   0.127706   0.013974  -0.091805  -0.022978
     2  S    0.269781  15.867534  -0.251958  -0.015139   0.038135   0.001907
     3  C    0.127706  -0.251958   6.161658  -0.004482  -0.323183  -0.014197
     4  N    0.013974  -0.015139  -0.004482   7.384588  -0.156366   0.014454
     5  C   -0.091805   0.038135  -0.323183  -0.156366   5.292411   0.272285
     6  O   -0.022978   0.001907  -0.014197   0.014454   0.272285   8.273954
     7  O   -0.000059   0.003306  -0.028596   0.007442   0.086523   0.001198
     8  H    0.041533   0.002769   0.263838   0.008148  -0.013535  -0.008209
     9  H    0.317923  -0.037315   0.025745  -0.007665   0.043661   0.001178
    10  H    0.395817   0.013176   0.011294  -0.000257  -0.025973   0.012044
    11  H    0.001125   0.000396  -0.016444  -0.048467   0.107108  -0.015565
    12  H   -0.031470   0.025779   0.023436   0.138796   0.053963  -0.007408
    13  H   -0.010227   0.011124   0.127789  -0.012713   0.021385  -0.001008
    14  H   -0.002190   0.327136  -0.006738  -0.000885   0.005547   0.000272
               7          8          9         10         11         12
     1  C   -0.000059   0.041533   0.317923   0.395817   0.001125  -0.031470
     2  S    0.003306   0.002769  -0.037315   0.013176   0.000396   0.025779
     3  C   -0.028596   0.263838   0.025745   0.011294  -0.016444   0.023436
     4  N    0.007442   0.008148  -0.007665  -0.000257  -0.048467   0.138796
     5  C    0.086523  -0.013535   0.043661  -0.025973   0.107108   0.053963
     6  O    0.001198  -0.008209   0.001178   0.012044  -0.015565  -0.007408
     7  O    8.153874   0.000103  -0.008474   0.005818   0.207259  -0.008480
     8  H    0.000103   0.720680   0.013844   0.004316  -0.008510   0.011288
     9  H   -0.008474   0.013844   0.554792   0.019919   0.003240   0.005349
    10  H    0.005818   0.004316   0.019919   0.569347   0.000125   0.001400
    11  H    0.207259  -0.008510   0.003240   0.000125   0.510576  -0.023238
    12  H   -0.008480   0.011288   0.005349   0.001400  -0.023238   0.743541
    13  H   -0.002434  -0.011600   0.002653  -0.000237   0.011467  -0.069751
    14  H   -0.000419  -0.003065   0.002524  -0.004670   0.000172  -0.000584
              13         14
     1  C   -0.010227  -0.002190
     2  S    0.011124   0.327136
     3  C    0.127789  -0.006738
     4  N   -0.012713  -0.000885
     5  C    0.021385   0.005547
     6  O   -0.001008   0.000272
     7  O   -0.002434  -0.000419
     8  H   -0.011600  -0.003065
     9  H    0.002653   0.002524
    10  H   -0.000237  -0.004670
    11  H    0.011467   0.000172
    12  H   -0.069751  -0.000584
    13  H    0.825993   0.002005
    14  H    0.002005   0.448200
 Mulliken charges:
               1
     1  C    0.123773
     2  S   -0.256630
     3  C   -0.095868
     4  N   -0.321427
     5  C    0.689845
     6  O   -0.507926
     7  O   -0.417061
     8  H   -0.021600
     9  H    0.062627
    10  H   -0.002118
    11  H    0.270758
    12  H    0.137380
    13  H    0.105553
    14  H    0.232693
 Sum of Mulliken charges =  -0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C    0.184282
     2  S   -0.023936
     3  C   -0.117469
     4  N   -0.078494
     5  C    0.689845
     6  O   -0.507926
     7  O   -0.146303
 Electronic spatial extent (au):  <R**2>=           1132.9781
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -2.6468    Y=              2.8332    Z=              0.4447  Tot=              3.9026
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -63.1115   YY=            -51.5340   ZZ=            -44.8725
   XY=              4.7656   XZ=             -2.0442   YZ=             -1.4742
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -9.9388   YY=              1.6387   ZZ=              8.3001
   XY=              4.7656   XZ=             -2.0442   YZ=             -1.4742
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             -2.2437  YYY=             14.5016  ZZZ=             -0.3091  XYY=             -3.6892
  XXY=             10.9743  XXZ=              9.3246  XZZ=              0.3522  YZZ=              1.7373
  YYZ=             -1.0438  XYZ=              1.8141
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -1173.4243 YYYY=           -304.8739 ZZZZ=            -77.3797 XXXY=             12.0263
 XXXZ=            -25.0717 YYYX=             11.2567 YYYZ=             -3.2276 ZZZX=             -3.7503
 ZZZY=             -4.9110 XXYY=           -245.6958 XXZZ=           -182.5352 YYZZ=            -60.7647
 XXYZ=             -6.9773 YYXZ=             -3.2344 ZZXY=              0.6108
 N-N= 3.742243526364D+02 E-N=-2.449980655262D+03  KE= 7.172581340265D+02
 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Fri Aug 13 10:56:32 2021, MaxMem=  5368709120 cpu:               1.8 elap:               0.3
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l716.exe)
 Electric field and nuclear coordinate derivatives read from checkpoint file.
 Rotating derivatives to standard orientation.
 Dipole        =-1.03347218D+00 1.11948957D+00 1.69205143D-01
 Polarizability= 8.30750922D+01-4.34967656D-01 6.79882038D+01
                -2.54365063D+00-4.49004461D-01 5.49928389D+01
 Translational dAlpha, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0000    0.0000        0.0000    0.0000        0.0000    0.0000
 2      0.0000    0.0000       -0.0000    0.0000       -0.0000    0.0000
 3     -0.0000    0.0000        0.0000    0.0000        0.0000    0.0000
 4     -0.0000    0.0000        0.0000    0.0000       -0.0000    0.0000
 5      0.0000    0.0000        0.0000    0.0000        0.0000    0.0000
 6      0.0000    0.0000        0.0000    0.0000        0.0000    0.0000
 Translational dG, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.0000    0.0000        1.0878    1.0909        0.2581    0.2561
 2     -1.0878   -1.0909       -0.2237   -0.2226       -6.6797   -6.6829
 3     -0.2581   -0.2561       14.3897   14.3898        0.2243    0.2226
 4      0.2237    0.2226        0.0000    0.0000       -0.2574   -0.2561
 5     -7.7100   -7.7069        0.2574    0.2561        1.0893    1.0909
 6     -0.2243   -0.2226       -1.0893   -1.0909       -0.0000    0.0000
 Translational dA, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.0000    0.0000       -3.2728   -3.2728        0.7682    0.7682
 2      0.6677    0.6677       -0.0000    0.0000        0.7682    0.7682
 3      0.6677    0.6677       -3.2728   -3.2728       -0.0000    0.0000
 4     -3.2728   -3.2728       -0.6677   -0.6677      -20.0486  -20.0486
 5     -0.7682   -0.7682       43.1694   43.1694        0.6677    0.6677
 6    -23.1207  -23.1207        0.7682    0.7682        3.2728    3.2728
 Rotational dAlpha, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.2166    0.0000       -5.0325   -4.3637       -1.4446   -1.0242
 2      4.4887    4.3637        1.1800    0.8902       25.7838   26.7315
 3      1.1920    1.0242      -57.0197  -57.5591       -0.7039   -0.8902
 4     -0.7214   -0.8902        0.1465    0.0000        0.9373    1.0242
 5     30.9018   30.8276       -1.1890   -1.0242       -4.3787   -4.3637
 6      0.9451    0.8902        4.2106    4.3637       -0.0162    0.0000
 Rotational dG, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0677    0.0000        1.6237    1.5430       -8.9377   -8.8514
 2     -1.8036   -1.5430      -23.2203  -22.5756        5.7036    5.3497
 3      9.1427    8.8514        4.8176    4.0807       22.0784   22.5756
 4     22.5123   22.5756        0.2364    0.0000        9.2007    8.8514
 5     -9.6078   -9.4305       -8.7602   -8.8514        0.9521    1.5430
 6    -22.4852  -22.5756       -1.6515   -1.5430       -0.0725    0.0000
 Rotational dA, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     17.6974   17.8341        5.1726    5.2536        5.5698    5.6106
 2     50.0247   50.2736        4.1370    3.9193        5.6114    5.6106
 3     49.9776   50.2736        5.2760    5.2536        9.1588    9.2147
 4      1.1420    1.3343      -33.0344  -32.4395       -0.3921   -0.5492
 5      3.8217    3.6040       12.7899   12.1885       32.6807   32.4395
 6    -12.1095  -11.6393       -3.6702   -3.6040       -2.1442   -1.3343
 Full mass-weighted force constant matrix:
 Low frequencies ---   -5.0780   -2.7920    0.0030    0.0036    0.0039    2.4853
 Low frequencies ---   65.7931   92.6053  174.4698
 Diagonal vibrational polarizability:
       31.0331761      29.6485797      29.4927433
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 Raman invariants Alpha2 = alpha**2, Beta2 = beta(alpha)**2 (A**4/AMU)
 ROA invariants AlphaG = alphaG', Gamma2 = beta(G')**2, Delta2 = beta(A)**2, (10**4 A**5/AMU)
 Far-From-Resonance Raman intensities (K), ROA intensites (10**4 K), CID=(ROA/Raman)*10**4
    Raman1;ROA1;CID1 =ICPu/SCPu(180), Raman2;ROA2;CID2 =ICPd/SCPd(90)
    Raman3;ROA3;CID3 =DCPI(180) RC180 = degree of circularity
 and normal coordinates:
 Incident light (cm**-1):   19436.35
                      1                      2                      3
                      A                      A                      A
 Frequencies --     65.7910                92.6051               174.4698
 Red. masses --      4.9470                 3.0491                 5.6630
 Frc consts  --      0.0126                 0.0154                 0.1016
 IR Inten    --      1.5462                 6.9247                15.7399
 RamAct Fr= 1--      0.3299                 0.4904                 0.4281
  Dep-P Fr= 1--      0.7463                 0.7360                 0.7033
  Dep-U Fr= 1--      0.8547                 0.8479                 0.8258
 Alpha2 Fr= 1--      0.0000                 0.0001                 0.0003
 Beta2  Fr= 1--      0.0470                 0.0693                 0.0589
 AlphaG Fr= 1--      0.0005                -0.0004                -0.0010
 Gamma2 Fr= 1--      0.2083                 0.7634                 0.0368
 Delta2 Fr= 1--      0.0955                 0.2791                -0.0226
 Raman1 Fr= 1--       1.319                  1.961                  1.712
 ROA1   Fr= 1--      23.054                 82.213                  2.812
 CID1   Fr= 1--      17.472                 41.915                  1.642
 Raman2 Fr= 1--       0.564                  0.832                  0.707
 ROA2   Fr= 1--       4.236                 16.088                  1.065
 CID2   Fr= 1--       7.512                 19.346                  1.507
 Raman3 Fr= 1--       1.128                  1.663                  1.414
 ROA3   Fr= 1--      23.054                 82.213                  2.812
 CID3   Fr= 1--      20.443                 49.433                  1.989
 RC180  Fr= 1--       0.709                  0.696                  0.652
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03  -0.05   0.03     0.00  -0.15   0.22    -0.08  -0.07  -0.22
     2  16    -0.01   0.00   0.08     0.01   0.09  -0.09     0.04   0.17   0.09
     3   6    -0.01   0.02  -0.10     0.01  -0.07   0.10    -0.04  -0.20  -0.13
     4   7     0.01  -0.02  -0.24    -0.08  -0.08   0.05    -0.13  -0.17  -0.02
     5   6    -0.00   0.01  -0.01     0.02   0.00  -0.02     0.05  -0.04  -0.01
     6   8    -0.02   0.02  -0.23     0.08   0.02  -0.11     0.24  -0.01   0.12
     7   8     0.05   0.01   0.36    -0.03   0.06  -0.04    -0.09   0.11   0.05
     8   1     0.00   0.16  -0.09     0.10  -0.03   0.12    -0.10  -0.29  -0.14
     9   1    -0.09  -0.16   0.02     0.11  -0.42   0.21    -0.17   0.11  -0.22
    10   1    -0.03  -0.02   0.13    -0.11  -0.10   0.48    -0.20  -0.13  -0.39
    11   1     0.06   0.02   0.33    -0.07   0.03   0.02    -0.25   0.04   0.00
    12   1     0.30  -0.14  -0.31    -0.08  -0.14   0.04    -0.12  -0.11  -0.02
    13   1    -0.18  -0.03  -0.51    -0.14  -0.13   0.01    -0.18  -0.27   0.00
    14   1     0.06   0.11   0.12    -0.14   0.50   0.05     0.05  -0.28  -0.07
                      4                      5                      6
                      A                      A                      A
 Frequencies --    211.3663               264.3713               295.8078
 Red. masses --      1.0950                 6.8719                 1.1817
 Frc consts  --      0.0288                 0.2830                 0.0609
 IR Inten    --     14.5999                 9.3388                20.6995
 RamAct Fr= 1--      0.8000                 3.4069                 0.4429
  Dep-P Fr= 1--      0.4886                 0.2059                 0.3839
  Dep-U Fr= 1--      0.6564                 0.3415                 0.5548
 Alpha2 Fr= 1--      0.0042                 0.0455                 0.0035
 Beta2  Fr= 1--      0.0875                 0.1939                 0.0410
 AlphaG Fr= 1--      0.0062                -0.0087                -0.0024
 Gamma2 Fr= 1--     -0.5299                -0.1776                -0.2583
 Delta2 Fr= 1--      0.0719                 0.0306                -0.0492
 Raman1 Fr= 1--       3.200                 13.628                  1.772
 ROA1   Fr= 1--     -48.568                -16.072                -26.367
 CID1   Fr= 1--     -15.177                 -1.179                -14.882
 Raman2 Fr= 1--       1.050                  2.327                  0.492
 ROA2   Fr= 1--     -13.293                 -4.507                 -5.805
 CID2   Fr= 1--     -12.656                 -1.937                -11.810
 Raman3 Fr= 1--       2.101                  4.653                  0.983
 ROA3   Fr= 1--     -48.568                -16.072                -26.367
 CID3   Fr= 1--     -23.120                 -3.454                -26.822
 RC180  Fr= 1--       0.313                 -0.317                  0.110
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.00  -0.05     0.14  -0.09  -0.07    -0.01   0.02  -0.01
     2  16     0.00  -0.02   0.00     0.30   0.04   0.02    -0.03  -0.01   0.00
     3   6    -0.01  -0.01  -0.03    -0.06   0.02   0.02    -0.00  -0.01   0.03
     4   7    -0.00   0.01   0.02    -0.25   0.01   0.03     0.04  -0.01   0.06
     5   6    -0.01  -0.01  -0.01    -0.14   0.05   0.03    -0.00   0.00   0.02
     6   8     0.00  -0.01   0.02    -0.30   0.02  -0.00     0.02   0.01   0.01
     7   8    -0.01   0.00   0.01    -0.06  -0.05  -0.03    -0.00   0.01  -0.06
     8   1    -0.02  -0.05  -0.04    -0.14  -0.01   0.01    -0.03  -0.02   0.03
     9   1    -0.05   0.05  -0.06     0.20  -0.08  -0.06    -0.02   0.07  -0.01
    10   1     0.03  -0.00  -0.09     0.16  -0.08  -0.05    -0.02   0.00  -0.06
    11   1    -0.02  -0.00   0.00     0.07  -0.00   0.09     0.06   0.02   0.17
    12   1    -0.06   0.05   0.04     0.06  -0.05  -0.04     0.71  -0.06  -0.08
    13   1     0.03   0.00   0.08    -0.59  -0.20  -0.24    -0.43  -0.16  -0.46
    14   1     0.41   0.83   0.32     0.30  -0.14  -0.05     0.02   0.08   0.03
                      7                      8                      9
                      A                      A                      A
 Frequencies --    349.7414               423.0823               519.6032
 Red. masses --      4.1262                 2.3872                 6.3129
 Frc consts  --      0.2974                 0.2518                 1.0042
 IR Inten    --     12.6644                 3.7230                 1.4243
 RamAct Fr= 1--      2.1537                 0.3547                 2.4386
  Dep-P Fr= 1--      0.1761                 0.7496                 0.7468
  Dep-U Fr= 1--      0.2995                 0.8569                 0.8551
 Alpha2 Fr= 1--      0.0311                 0.0000                 0.0001
 Beta2  Fr= 1--      0.1075                 0.0507                 0.3475
 AlphaG Fr= 1--      0.0070                -0.0001                 0.0030
 Gamma2 Fr= 1--     -0.0893                -0.5044                 0.8041
 Delta2 Fr= 1--     -0.1238                -0.1398                 0.3380
 Raman1 Fr= 1--       8.615                  1.419                  9.754
 ROA1   Fr= 1--     -12.531                -52.897                 88.006
 CID1   Fr= 1--      -1.455                -37.282                  9.022
 Raman2 Fr= 1--       1.290                  0.608                  4.170
 ROA2   Fr= 1--      -1.152                -10.988                 16.593
 CID2   Fr= 1--      -0.893                -18.075                  3.979
 Raman3 Fr= 1--       2.580                  1.216                  8.340
 ROA3   Fr= 1--     -12.531                -52.897                 88.006
 CID3   Fr= 1--      -4.857                -43.508                 10.552
 RC180  Fr= 1--      -0.401                  0.714                  0.710
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04  -0.04  -0.01     0.04   0.15   0.00     0.03   0.16   0.11
     2  16    -0.07   0.01   0.00    -0.02  -0.00  -0.01     0.06  -0.02  -0.01
     3   6     0.04   0.04  -0.13     0.01   0.00   0.19    -0.02   0.16  -0.07
     4   7    -0.25   0.07   0.07    -0.13  -0.08  -0.10    -0.15   0.27   0.00
     5   6     0.09   0.04  -0.08     0.04  -0.02   0.10    -0.04  -0.22  -0.07
     6   8     0.01   0.03   0.07     0.05  -0.01  -0.06     0.28  -0.19  -0.01
     7   8     0.29  -0.12   0.01     0.05  -0.04  -0.02    -0.21  -0.12   0.04
     8   1     0.14  -0.08  -0.11    -0.01   0.09   0.19     0.09   0.24  -0.05
     9   1    -0.11  -0.17  -0.02     0.10   0.58   0.03     0.03  -0.02   0.10
    10   1    -0.06  -0.01   0.11     0.03   0.04  -0.41     0.14   0.21   0.25
    11   1     0.56  -0.02   0.03     0.09  -0.02  -0.10    -0.23  -0.14   0.13
    12   1    -0.17   0.18   0.07    -0.32  -0.38  -0.10     0.03   0.34  -0.03
    13   1    -0.48  -0.24   0.06    -0.12  -0.03  -0.13    -0.43  -0.01  -0.10
    14   1    -0.10   0.01   0.00     0.05   0.11   0.03    -0.03  -0.04  -0.02
                     10                     11                     12
                      A                      A                      A
 Frequencies --    595.4732               685.2120               764.8085
 Red. masses --      3.5593                 4.3162                 3.1438
 Frc consts  --      0.7436                 1.1940                 1.0835
 IR Inten    --      9.0443                 9.4853                 5.0737
 RamAct Fr= 1--      1.1782                11.2345                 1.8733
  Dep-P Fr= 1--      0.2140                 0.1880                 0.2261
  Dep-U Fr= 1--      0.3525                 0.3164                 0.3688
 Alpha2 Fr= 1--      0.0154                 0.1575                 0.0237
 Beta2  Fr= 1--      0.0692                 0.5925                 0.1151
 AlphaG Fr= 1--      0.0098                 0.0301                 0.0015
 Gamma2 Fr= 1--      0.7550                 0.0130                -0.5916
 Delta2 Fr= 1--      0.3391                -0.0322                 0.0231
 Raman1 Fr= 1--       4.713                 44.938                  7.493
 ROA1   Fr= 1--      83.328                  0.220                -56.053
 CID1   Fr= 1--      17.682                  0.005                 -7.481
 Raman2 Fr= 1--       0.831                  7.110                  1.382
 ROA2   Fr= 1--      15.406                  0.570                -14.383
 CID2   Fr= 1--      18.545                  0.080                -10.410
 Raman3 Fr= 1--       1.661                 14.220                  2.763
 ROA3   Fr= 1--      83.328                  0.220                -56.053
 CID3   Fr= 1--      50.154                  0.015                -20.286
 RC180  Fr= 1--      -0.295                 -0.367                 -0.262
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.06  -0.13  -0.11     0.27  -0.08  -0.14     0.18   0.04  -0.05
     2  16     0.01   0.01   0.01    -0.14   0.04   0.03    -0.06   0.02   0.01
     3   6    -0.20   0.05   0.06     0.13   0.02  -0.01     0.01   0.00   0.04
     4   7     0.02   0.07  -0.01    -0.04   0.08  -0.01     0.03  -0.08   0.01
     5   6    -0.06   0.03   0.23     0.14  -0.07   0.19    -0.16   0.07  -0.17
     6   8     0.14   0.08  -0.09    -0.08  -0.13  -0.06     0.07   0.13   0.04
     7   8     0.05  -0.13  -0.07    -0.03   0.10  -0.04    -0.07  -0.14   0.05
     8   1    -0.58   0.12   0.00    -0.14   0.06  -0.05     0.16  -0.11   0.06
     9   1     0.01  -0.32  -0.11     0.39  -0.42  -0.15     0.46  -0.24  -0.04
    10   1    -0.05  -0.08   0.12     0.13   0.01   0.27     0.08   0.12   0.28
    11   1     0.29  -0.03   0.01    -0.27  -0.01   0.04     0.19  -0.01  -0.11
    12   1     0.04   0.13  -0.00    -0.13   0.05   0.00    -0.07  -0.24   0.01
    13   1     0.24   0.32   0.05    -0.19  -0.15   0.01    -0.00  -0.07  -0.04
    14   1     0.19  -0.06  -0.01     0.36  -0.11  -0.01     0.52  -0.17  -0.05
                     13                     14                     15
                      A                      A                      A
 Frequencies --    790.9931               846.4274               854.4940
 Red. masses --      1.7628                 1.2455                 2.5915
 Frc consts  --      0.6498                 0.5258                 1.1149
 IR Inten    --      4.1367               104.4655                19.2368
 RamAct Fr= 1--      6.1843                 1.1561                 9.9609
  Dep-P Fr= 1--      0.1183                 0.4710                 0.0975
  Dep-U Fr= 1--      0.2115                 0.6404                 0.1777
 Alpha2 Fr= 1--      0.1035                 0.0065                 0.1755
 Beta2  Fr= 1--      0.2180                 0.1234                 0.2950
 AlphaG Fr= 1--     -0.0168                -0.0275                 0.0113
 Gamma2 Fr= 1--      0.0344                -0.6543                -0.9328
 Delta2 Fr= 1--     -0.4190                -0.2494                -0.0203
 Raman1 Fr= 1--      24.737                  4.624                 39.844
 ROA1   Fr= 1--     -10.109                -70.789                -90.196
 CID1   Fr= 1--      -0.409                -15.307                 -2.264
 Raman2 Fr= 1--       2.616                  1.481                  3.540
 ROA2   Fr= 1--       4.177                -13.707                -22.224
 CID2   Fr= 1--       1.597                 -9.257                 -6.277
 Raman3 Fr= 1--       5.233                  2.962                  7.081
 ROA3   Fr= 1--     -10.109                -70.789                -90.196
 CID3   Fr= 1--      -1.932                -23.903                -12.738
 RC180  Fr= 1--      -0.577                  0.281                 -0.645
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.13   0.17  -0.01     0.04   0.05   0.02    -0.01   0.11   0.02
     2  16     0.03  -0.02  -0.01    -0.00  -0.00   0.00     0.01  -0.02  -0.00
     3   6    -0.03  -0.00  -0.00     0.01   0.01  -0.05     0.14  -0.04  -0.15
     4   7    -0.02  -0.07   0.01    -0.03  -0.08  -0.03     0.06  -0.04   0.01
     5   6     0.05  -0.02   0.02    -0.01   0.01   0.02    -0.05   0.05   0.21
     6   8    -0.02  -0.04  -0.01     0.00   0.01   0.01     0.01   0.09  -0.05
     7   8     0.05   0.05  -0.01    -0.01  -0.01  -0.05    -0.08  -0.08  -0.01
     8   1    -0.09  -0.05  -0.01    -0.02   0.04  -0.05     0.00  -0.05  -0.16
     9   1     0.09  -0.37  -0.02     0.01   0.02   0.02    -0.23  -0.09  -0.01
    10   1    -0.33   0.27   0.46     0.06   0.06   0.05    -0.01   0.14   0.14
    11   1    -0.05   0.01  -0.04     0.11  -0.00   0.93     0.10   0.01  -0.27
    12   1     0.00  -0.10   0.01     0.02   0.13  -0.00    -0.29  -0.04   0.07
    13   1     0.00  -0.02  -0.01     0.20   0.03   0.17    -0.30  -0.59   0.08
    14   1     0.57  -0.20  -0.07    -0.06   0.03   0.01    -0.32   0.10   0.04
                     16                     17                     18
                      A                      A                      A
 Frequencies --    893.1814               964.1480              1057.8680
 Red. masses --      1.7083                 1.4025                 1.8740
 Frc consts  --      0.8030                 0.7682                 1.2356
 IR Inten    --     95.5567                47.3243                55.1036
 RamAct Fr= 1--      2.8977                 2.9029                 0.7306
  Dep-P Fr= 1--      0.7150                 0.4045                 0.4771
  Dep-U Fr= 1--      0.8338                 0.5761                 0.6460
 Alpha2 Fr= 1--      0.0018                 0.0212                 0.0040
 Beta2  Fr= 1--      0.4027                 0.2787                 0.0787
 AlphaG Fr= 1--     -0.0120                -0.0247                 0.0158
 Gamma2 Fr= 1--      0.2309                 0.1707                -0.2472
 Delta2 Fr= 1--      0.2125                 0.4772                -0.1836
 Raman1 Fr= 1--      11.591                 11.612                  2.922
 ROA1   Fr= 1--      28.969                 31.658                -29.607
 CID1   Fr= 1--       2.499                  2.726                -10.131
 Raman2 Fr= 1--       4.832                  3.344                  0.944
 ROA2   Fr= 1--       3.843                  0.279                 -4.464
 CID2   Fr= 1--       0.795                  0.084                 -4.729
 Raman3 Fr= 1--       9.665                  6.689                  1.888
 ROA3   Fr= 1--      28.969                 31.658                -29.607
 CID3   Fr= 1--       2.997                  4.733                -15.683
 RC180  Fr= 1--       0.668                  0.152                  0.292
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.10  -0.07  -0.02    -0.06  -0.06   0.07    -0.04   0.02  -0.13
     2  16     0.00  -0.00  -0.01    -0.01   0.01  -0.02     0.01  -0.02   0.01
     3   6     0.06  -0.05   0.08     0.10  -0.01  -0.03     0.16   0.00   0.09
     4   7     0.09   0.14  -0.03    -0.05  -0.01  -0.02    -0.08   0.03  -0.01
     5   6    -0.02   0.00  -0.03    -0.00   0.02   0.06     0.05   0.03  -0.00
     6   8    -0.00   0.01   0.02    -0.00   0.03  -0.01    -0.01   0.04   0.00
     7   8    -0.02  -0.00  -0.02    -0.04  -0.03   0.00    -0.06  -0.06   0.01
     8   1     0.12  -0.03   0.09     0.31   0.20   0.01     0.22  -0.23   0.08
     9   1     0.01  -0.01  -0.01     0.09   0.23   0.10    -0.08  -0.31  -0.15
    10   1    -0.25  -0.11  -0.10    -0.22  -0.15  -0.22    -0.40   0.04   0.13
    11   1     0.11   0.03   0.50    -0.01  -0.02  -0.12    -0.07  -0.06   0.04
    12   1    -0.50  -0.29   0.01     0.28   0.38  -0.02     0.22  -0.10  -0.06
    13   1    -0.26  -0.26  -0.08     0.12   0.06   0.14     0.21   0.47  -0.07
    14   1     0.28  -0.11  -0.04     0.56  -0.19  -0.08    -0.39   0.15   0.06
                     19                     20                     21
                      A                      A                      A
 Frequencies --   1126.3624              1149.3501              1211.1985
 Red. masses --      3.5170                 1.2127                 2.3076
 Frc consts  --      2.6289                 0.9438                 1.9945
 IR Inten    --      7.4557                10.2398                17.8265
 RamAct Fr= 1--      1.5760                 4.9395                 4.3609
  Dep-P Fr= 1--      0.7495                 0.5824                 0.2914
  Dep-U Fr= 1--      0.8568                 0.7361                 0.4513
 Alpha2 Fr= 1--      0.0000                 0.0155                 0.0459
 Beta2  Fr= 1--      0.2251                 0.6060                 0.3280
 AlphaG Fr= 1--     -0.0000                -0.0095                 0.0121
 Gamma2 Fr= 1--      0.1302                 1.7574                -0.3498
 Delta2 Fr= 1--     -0.4174                 0.7185                -0.1426
 Raman1 Fr= 1--       6.304                 19.758                 17.444
 ROA1   Fr= 1--      -0.855                191.700                -38.147
 CID1   Fr= 1--      -0.136                  9.702                 -2.187
 Raman2 Fr= 1--       2.701                  7.272                  3.936
 ROA2   Fr= 1--       6.464                 36.429                 -7.255
 CID2   Fr= 1--       2.394                  5.010                 -1.843
 Raman3 Fr= 1--       5.401                 14.544                  7.872
 ROA3   Fr= 1--      -0.855                191.700                -38.147
 CID3   Fr= 1--      -0.158                 13.181                 -4.846
 RC180  Fr= 1--       0.714                  0.472                 -0.097
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.11  -0.11  -0.11    -0.02  -0.02   0.05    -0.01   0.00   0.01
     2  16     0.01   0.00  -0.00    -0.01   0.01  -0.01     0.00  -0.00  -0.00
     3   6     0.09   0.36   0.05     0.01   0.03  -0.05    -0.04  -0.01   0.04
     4   7     0.02  -0.17   0.06    -0.02   0.01   0.04     0.02  -0.02  -0.01
     5   6    -0.03  -0.03  -0.03     0.06   0.02   0.03     0.25   0.08  -0.09
     6   8     0.02  -0.05   0.00    -0.01   0.01  -0.01    -0.03   0.08   0.01
     7   8    -0.02   0.02   0.01    -0.03  -0.03  -0.00    -0.06  -0.12   0.01
     8   1     0.14   0.63   0.07     0.07  -0.38  -0.06    -0.49   0.35  -0.01
     9   1    -0.25  -0.15  -0.13    -0.40   0.02   0.02    -0.07   0.02   0.01
    10   1     0.23  -0.05  -0.04     0.49   0.02  -0.02    -0.04  -0.00  -0.00
    11   1     0.04   0.04  -0.02    -0.09  -0.06   0.06    -0.54  -0.31   0.07
    12   1    -0.10  -0.24   0.08    -0.04  -0.42  -0.01    -0.05   0.19   0.02
    13   1    -0.06  -0.32   0.09     0.06   0.32  -0.17    -0.13  -0.28   0.05
    14   1    -0.01  -0.01  -0.01     0.29  -0.13  -0.06     0.03  -0.01  -0.00
                     22                     23                     24
                      A                      A                      A
 Frequencies --   1253.4108              1272.4726              1334.2829
 Red. masses --      1.3544                 1.4041                 1.2913
 Frc consts  --      1.2537                 1.3395                 1.3545
 IR Inten    --      3.8577                 3.6113                 5.4484
 RamAct Fr= 1--      2.1232                 1.4533                 4.1787
  Dep-P Fr= 1--      0.3672                 0.4773                 0.5891
  Dep-U Fr= 1--      0.5371                 0.6462                 0.7414
 Alpha2 Fr= 1--      0.0176                 0.0079                 0.0125
 Beta2  Fr= 1--      0.1901                 0.1565                 0.5163
 AlphaG Fr= 1--      0.0462                -0.0157                -0.0291
 Gamma2 Fr= 1--     -0.2229                -1.1424                 0.4061
 Delta2 Fr= 1--     -0.7574                 0.0062                 0.0457
 Raman1 Fr= 1--       8.493                  5.813                 16.715
 ROA1   Fr= 1--     -45.631               -109.471                 40.453
 CID1   Fr= 1--      -5.373                -18.832                  2.420
 Raman2 Fr= 1--       2.281                  1.878                  6.196
 ROA2   Fr= 1--       0.710                -27.466                  9.381
 CID2   Fr= 1--       0.311                -14.624                  1.514
 Raman3 Fr= 1--       4.562                  3.756                 12.392
 ROA3   Fr= 1--     -45.631               -109.471                 40.453
 CID3   Fr= 1--     -10.003                -29.143                  3.264
 RC180  Fr= 1--       0.074                  0.292                  0.483
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.05  -0.01  -0.02    -0.10   0.02  -0.05    -0.09  -0.02   0.03
     2  16     0.01  -0.00   0.01    -0.00   0.01   0.00    -0.00  -0.00   0.01
     3   6    -0.10   0.02  -0.08     0.03  -0.09   0.09     0.11   0.02  -0.04
     4   7     0.02  -0.01   0.03    -0.01   0.02  -0.05    -0.01  -0.00   0.02
     5   6     0.07   0.02   0.05    -0.02   0.00  -0.00    -0.00   0.01  -0.02
     6   8    -0.01   0.02  -0.01    -0.00   0.01   0.00     0.00  -0.01   0.00
     7   8    -0.00  -0.03  -0.01     0.01   0.00   0.00    -0.02   0.00   0.01
     8   1     0.62   0.04   0.03     0.17   0.04   0.12    -0.63  -0.15  -0.16
     9   1     0.66   0.04   0.03     0.09  -0.16  -0.05     0.64   0.10   0.09
    10   1     0.04   0.00  -0.03     0.82   0.16   0.13     0.15  -0.02  -0.09
    11   1    -0.18  -0.10   0.05    -0.01  -0.00  -0.01     0.14   0.07  -0.03
    12   1    -0.09  -0.18   0.02     0.10   0.34  -0.03     0.02  -0.14  -0.01
    13   1    -0.04   0.06  -0.10    -0.01  -0.16   0.12     0.04   0.11  -0.03
    14   1    -0.18   0.07   0.03    -0.01   0.00  -0.00    -0.06   0.03   0.02
                     25                     26                     27
                      A                      A                      A
 Frequencies --   1397.8206              1406.2648              1470.3141
 Red. masses --      1.2720                 1.6349                 1.0902
 Frc consts  --      1.4643                 1.9049                 1.3886
 IR Inten    --     17.2828               435.7402                 6.6194
 RamAct Fr= 1--      5.9001                 3.7775                 4.1271
  Dep-P Fr= 1--      0.7233                 0.1159                 0.7146
  Dep-U Fr= 1--      0.8394                 0.2077                 0.8335
 Alpha2 Fr= 1--      0.0027                 0.0636                 0.0025
 Beta2  Fr= 1--      0.8255                 0.1307                 0.5734
 AlphaG Fr= 1--     -0.0100                -0.0833                 0.0091
 Gamma2 Fr= 1--      1.3819                -0.2111                -0.0920
 Delta2 Fr= 1--     -0.8443                -0.0791                -0.0105
 Raman1 Fr= 1--      23.600                 15.110                 16.508
 ROA1   Fr= 1--     105.650                -22.798                 -9.169
 CID1   Fr= 1--       4.477                 -1.509                 -0.555
 Raman2 Fr= 1--       9.906                  1.569                  6.880
 ROA2   Fr= 1--      39.921                 -4.434                 -2.125
 CID2   Fr= 1--       4.030                 -2.826                 -0.309
 Raman3 Fr= 1--      19.811                  3.138                 13.760
 ROA3   Fr= 1--     105.650                -22.798                 -9.169
 CID3   Fr= 1--       5.333                 -7.265                 -0.666
 RC180  Fr= 1--       0.679                 -0.585                  0.667
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.03  -0.00     0.00  -0.01  -0.01    -0.01  -0.06  -0.05
     2  16    -0.00   0.00  -0.00     0.00  -0.00  -0.00     0.00  -0.00  -0.00
     3   6     0.02  -0.12  -0.04    -0.07   0.02   0.02     0.02  -0.02  -0.01
     4   7    -0.02   0.02   0.06     0.02  -0.02  -0.02    -0.00   0.00   0.01
     5   6     0.01   0.01  -0.01     0.15   0.05  -0.01    -0.01  -0.00  -0.00
     6   8    -0.00  -0.01   0.00    -0.02  -0.06  -0.00     0.00   0.00  -0.00
     7   8    -0.02   0.00   0.00    -0.12  -0.01   0.01     0.00   0.00  -0.00
     8   1    -0.03   0.81  -0.01     0.11  -0.20   0.04    -0.02   0.11  -0.01
     9   1    -0.07  -0.15  -0.03    -0.02   0.06  -0.00    -0.04   0.68   0.01
    10   1     0.10   0.02  -0.07    -0.02   0.01   0.06    -0.02   0.15   0.70
    11   1     0.25   0.13  -0.01     0.82   0.41  -0.10    -0.01  -0.01   0.00
    12   1    -0.05  -0.28   0.03    -0.00   0.18   0.00    -0.02  -0.05   0.00
    13   1     0.05   0.30  -0.13    -0.00  -0.09   0.03     0.01   0.06  -0.03
    14   1    -0.00   0.00  -0.00     0.00  -0.00  -0.00    -0.00  -0.00  -0.00
                     28                     29                     30
                      A                      A                      A
 Frequencies --   1667.8256              1836.5748              2667.4054
 Red. masses --      1.0887                 9.8740                 1.0386
 Frc consts  --      1.7843                19.6229                 4.3538
 IR Inten    --     32.4082               304.2978                 2.0614
 RamAct Fr= 1--      2.9894                13.1641               121.4924
  Dep-P Fr= 1--      0.6407                 0.3231                 0.2131
  Dep-U Fr= 1--      0.7810                 0.4884                 0.3513
 Alpha2 Fr= 1--      0.0059                 0.1258                 1.5933
 Beta2  Fr= 1--      0.3891                 1.0716                 7.1137
 AlphaG Fr= 1--      0.0075                 0.1435                 0.5327
 Gamma2 Fr= 1--     -0.0837                 0.0412                 0.0738
 Delta2 Fr= 1--     -0.0098                 0.6855                -1.5011
 Raman1 Fr= 1--      11.958                 52.656                485.970
 ROA1   Fr= 1--      -8.349                 25.892                -40.953
 CID1   Fr= 1--      -0.698                  0.492                 -0.084
 Raman2 Fr= 1--       4.670                 12.859                 85.365
 ROA2   Fr= 1--      -1.931                 -4.496                 13.779
 CID2   Fr= 1--      -0.413                 -0.350                  0.161
 Raman3 Fr= 1--       9.339                 25.718                170.730
 ROA3   Fr= 1--      -8.349                 25.892                -40.953
 CID3   Fr= 1--      -0.894                  1.007                 -0.240
 RC180  Fr= 1--       0.562                 -0.023                 -0.297
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.00   0.00     0.00   0.01   0.00    -0.00  -0.00   0.00
     2  16     0.00  -0.00  -0.00    -0.00  -0.00  -0.00     0.00   0.01  -0.03
     3   6    -0.03  -0.01  -0.01     0.01  -0.04  -0.01    -0.00   0.00   0.00
     4   7    -0.03   0.06  -0.03     0.00  -0.01  -0.00     0.00  -0.00  -0.00
     5   6     0.01   0.00  -0.00    -0.15   0.71   0.03     0.00  -0.00   0.00
     6   8    -0.00  -0.00   0.00     0.09  -0.44  -0.02    -0.00   0.00  -0.00
     7   8    -0.00  -0.00   0.00     0.04  -0.06  -0.01    -0.00   0.00   0.00
     8   1     0.02   0.03  -0.00     0.01   0.02   0.00     0.00   0.00   0.00
     9   1     0.01   0.02  -0.00    -0.02  -0.00   0.01     0.00   0.00  -0.02
    10   1    -0.01   0.00   0.01    -0.05   0.01  -0.01    -0.00   0.00   0.00
    11   1     0.02   0.01  -0.02    -0.47  -0.18   0.06     0.00  -0.00  -0.00
    12   1     0.42  -0.54  -0.15     0.01   0.01  -0.00    -0.00  -0.00  -0.00
    13   1     0.16  -0.33   0.60    -0.02  -0.03  -0.01    -0.00   0.00  -0.00
    14   1    -0.00   0.01   0.00     0.01   0.00   0.00    -0.02  -0.34   0.94
                     31                     32                     33
                      A                      A                      A
 Frequencies --   3037.6484              3063.6099              3139.6750
 Red. masses --      1.0816                 1.0679                 1.0978
 Frc consts  --      5.8801                 5.9053                 6.3760
 IR Inten    --      3.5507                 9.4489                 0.7170
 RamAct Fr= 1--    101.7095                42.9161                46.5243
  Dep-P Fr= 1--      0.1525                 0.0644                 0.3584
  Dep-U Fr= 1--      0.2646                 0.1210                 0.5277
 Alpha2 Fr= 1--      1.5624                 0.8191                 0.3974
 Beta2  Fr= 1--      4.4857                 0.8653                 4.0916
 AlphaG Fr= 1--     -0.5755                 0.1928                 0.1278
 Gamma2 Fr= 1--      0.2216                -2.0134                -1.3540
 Delta2 Fr= 1--      1.9429                -0.8268                 0.6380
 Raman1 Fr= 1--     406.838                171.665                186.097
 ROA1   Fr= 1--      83.451               -219.744               -109.571
 CID1   Fr= 1--       0.205                 -1.280                 -0.589
 Raman2 Fr= 1--      53.828                 10.383                 49.099
 ROA2   Fr= 1--     -10.224                -41.706                -37.600
 CID2   Fr= 1--      -0.190                 -4.017                 -0.766
 Raman3 Fr= 1--     107.657                 20.767                 98.198
 ROA3   Fr= 1--      83.451               -219.744               -109.571
 CID3   Fr= 1--       0.775                -10.581                 -1.116
 RC180  Fr= 1--      -0.471                 -0.758                  0.055
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.00   0.00   0.02     0.01  -0.02  -0.07     0.01  -0.08   0.05
     2  16    -0.00  -0.00   0.00     0.00   0.00  -0.00    -0.00   0.00   0.00
     3   6     0.01   0.00  -0.08     0.00   0.00  -0.02    -0.00  -0.00   0.01
     4   7    -0.00   0.00   0.00    -0.00   0.00   0.00     0.00   0.00  -0.00
     5   6     0.00  -0.00  -0.00     0.00  -0.00  -0.00    -0.00  -0.00  -0.00
     6   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   8    -0.00   0.00  -0.00    -0.00   0.00   0.00     0.00  -0.00   0.00
     8   1    -0.14  -0.04   0.94    -0.04  -0.01   0.29     0.01   0.00  -0.06
     9   1     0.03   0.02  -0.30    -0.07  -0.07   0.88     0.03   0.01  -0.32
    10   1     0.00  -0.05   0.02    -0.03   0.33  -0.10    -0.10   0.90  -0.23
    11   1     0.00  -0.00  -0.00     0.00  -0.00  -0.00    -0.00   0.00   0.00
    12   1    -0.00  -0.00  -0.02    -0.00  -0.01  -0.00     0.00   0.00   0.00
    13   1     0.01   0.00  -0.00     0.00   0.00  -0.00    -0.00  -0.00  -0.00
    14   1    -0.00   0.00  -0.01    -0.00  -0.00   0.01     0.00   0.00  -0.01
                     34                     35                     36
                      A                      A                      A
 Frequencies --   3467.7261              3487.9448              3571.1181
 Red. masses --      1.0631                 1.0539                 1.0898
 Frc consts  --      7.5319                 7.5544                 8.1884
 IR Inten    --    222.8811                 8.9176                 9.0376
 RamAct Fr= 1--     92.8413                48.7608                39.4409
  Dep-P Fr= 1--      0.0518                 0.1265                 0.5205
  Dep-U Fr= 1--      0.0985                 0.2245                 0.6846
 Alpha2 Fr= 1--      1.8261                 0.7997                 0.1764
 Beta2  Fr= 1--      1.5236                 1.8246                 4.5003
 AlphaG Fr= 1--      0.3334                 0.1220                 0.0271
 Gamma2 Fr= 1--      1.8354                -3.9244                 2.0281
 Delta2 Fr= 1--      2.1973                -2.6966                 0.7820
 Raman1 Fr= 1--     371.365                195.043                157.764
 ROA1   Fr= 1--     246.509               -463.039                219.722
 CID1   Fr= 1--       0.664                 -2.374                  1.393
 Raman2 Fr= 1--      18.284                 21.895                 54.004
 ROA2   Fr= 1--      26.471                -72.614                 42.418
 CID2   Fr= 1--       1.448                 -3.316                  0.785
 Raman3 Fr= 1--      36.567                 43.790                108.008
 ROA3   Fr= 1--     246.509               -463.039                219.722
 CID3   Fr= 1--       6.741                -10.574                  2.034
 RC180  Fr= 1--      -0.803                 -0.551                  0.369
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.00  -0.00  -0.00    -0.00  -0.00   0.00     0.00  -0.00  -0.00
     2  16     0.00  -0.00  -0.00     0.00  -0.00   0.00    -0.00  -0.00   0.00
     3   6     0.00   0.00  -0.00    -0.00  -0.00  -0.00    -0.00  -0.00   0.00
     4   7     0.01  -0.01   0.01    -0.03   0.02  -0.04    -0.04   0.03   0.06
     5   6    -0.00  -0.01   0.00    -0.00  -0.00  -0.00     0.00  -0.00  -0.00
     6   8     0.00   0.00  -0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   8     0.03  -0.05  -0.00     0.01  -0.02  -0.00     0.00  -0.00  -0.00
     8   1     0.00  -0.00   0.00    -0.00  -0.00   0.01     0.00   0.00  -0.01
     9   1    -0.00   0.00   0.00     0.00   0.00  -0.00    -0.00  -0.00   0.00
    10   1    -0.00  -0.00   0.00    -0.00  -0.00   0.00    -0.00  -0.00  -0.00
    11   1    -0.37   0.88   0.04    -0.12   0.27   0.01    -0.02   0.04   0.00
    12   1    -0.04   0.03  -0.24     0.13  -0.09   0.83    -0.09   0.05  -0.45
    13   1    -0.12   0.09   0.09     0.29  -0.22  -0.24     0.62  -0.45  -0.44
    14   1     0.00  -0.00   0.00    -0.00  -0.00  -0.00    -0.00  -0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number 16 and mass  31.97207
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  7 and mass  14.00307
 Atom     5 has atomic number  6 and mass  12.00000
 Atom     6 has atomic number  8 and mass  15.99491
 Atom     7 has atomic number  8 and mass  15.99491
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  1 and mass   1.00783
 Atom    12 has atomic number  1 and mass   1.00783
 Atom    13 has atomic number  1 and mass   1.00783
 Atom    14 has atomic number  1 and mass   1.00783
 Molecular mass:   121.01975 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --   398.534231548.408031876.37428
           X            0.99987   0.01548  -0.00540
           Y           -0.01550   0.99987  -0.00448
           Z            0.00533   0.00456   0.99998
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Rotational temperatures (Kelvin)      0.21733     0.05594     0.04616
 Rotational constants (GHZ):           4.52845     1.16555     0.96182
 Zero-point vibrational energy     283577.5 (Joules/Mol)
                                   67.77664 (Kcal/Mol)
 Warning -- explicit consideration of  10 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     94.66   133.24   251.02   304.11   380.37
          (Kelvin)            425.60   503.20   608.72   747.59   856.75
                              985.87  1100.39  1138.06  1217.82  1229.43
                             1285.09  1387.19  1522.04  1620.58  1653.66
                             1742.64  1803.38  1830.80  1919.74  2011.15
                             2023.30  2115.45  2399.63  2642.42  3837.80
                             4370.50  4407.85  4517.29  4989.28  5018.37
                             5138.04
 
 Zero-point correction=                           0.108009 (Hartree/Particle)
 Thermal correction to Energy=                    0.116116
 Thermal correction to Enthalpy=                  0.117060
 Thermal correction to Gibbs Free Energy=         0.074750
 Sum of electronic and zero-point Energies=           -722.018201
 Sum of electronic and thermal Energies=              -722.010093
 Sum of electronic and thermal Enthalpies=            -722.009149
 Sum of electronic and thermal Free Energies=         -722.051459
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                   72.864             28.390             89.049
 Electronic               0.000              0.000              0.000
 Translational            0.889              2.981             40.287
 Rotational               0.889              2.981             28.539
 Vibrational             71.087             22.429             20.223
 Vibration     1          0.597              1.971              4.275
 Vibration     2          0.602              1.954              3.604
 Vibration     3          0.627              1.874              2.387
 Vibration     4          0.643              1.824              2.032
 Vibration     5          0.671              1.738              1.633
 Vibration     6          0.690              1.682              1.441
 Vibration     7          0.727              1.576              1.167
 Vibration     8          0.785              1.420              0.882
 Vibration     9          0.875              1.207              0.611
 Vibration    10          0.953              1.041              0.458
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.414187D-34        -34.382803        -79.169330
 Total V=0       0.198528D+16         15.297821         35.224534
 Vib (Bot)       0.205484D-47        -47.687222       -109.803887
 Vib (Bot)    1  0.313655D+01          0.496452          1.143124
 Vib (Bot)    2  0.221921D+01          0.346199          0.797152
 Vib (Bot)    3  0.115337D+01          0.061969          0.142689
 Vib (Bot)    4  0.939161D+00         -0.027260         -0.062768
 Vib (Bot)    5  0.733102D+00         -0.134836         -0.310471
 Vib (Bot)    6  0.644414D+00         -0.190835         -0.439413
 Vib (Bot)    7  0.527619D+00         -0.277679         -0.639381
 Vib (Bot)    8  0.414044D+00         -0.382954         -0.881783
 Vib (Bot)    9  0.310761D+00         -0.507574         -1.168732
 Vib (Bot)   10  0.251924D+00         -0.598730         -1.378626
 Vib (V=0)       0.984922D+02          1.993402          4.589977
 Vib (V=0)    1  0.367615D+01          0.565394          1.301867
 Vib (V=0)    2  0.277484D+01          0.443238          1.020593
 Vib (V=0)    3  0.175709D+01          0.244793          0.563656
 Vib (V=0)    4  0.156397D+01          0.194227          0.447225
 Vib (V=0)    5  0.138738D+01          0.142195          0.327415
 Vib (V=0)    6  0.131564D+01          0.119137          0.274324
 Vib (V=0)    7  0.122690D+01          0.088809          0.204490
 Vib (V=0)    8  0.114918D+01          0.060387          0.139047
 Vib (V=0)    9  0.108870D+01          0.036910          0.084988
 Vib (V=0)   10  0.105988D+01          0.025257          0.058156
 Electronic      0.100000D+01          0.000000          0.000000
 Translational   0.523285D+08          7.718738         17.773052
 Rotational      0.385195D+06          5.585681         12.861505
 
                                                          ROA calculations.
                                                             IR Spectrum
 
     3  33           3 33             2                            1     1      1 11 1 111 11  1                                     
     5  44           1 00             6                            8     6      4 43 3 222 11  0  9 888 77  6  5  5  4  3 22 21      
     7  86           4 63             6                            3     6      7 09 3 751 42  5  6 954 96  8  9  2  2  5 96 17  96  
     1  88           0 48             7                            7     8      0 68 4 231 96  8  4 346 15  5  5  0  3  0 64 14  36  
 
     X  XX           X XX             X                            X     X      X XX X XXX XX  X  X XXX XX  X  X  X  X  X XX XX  XX  
         X                                                         X              X            X  X X X                              
         X                                                         X              X            X    X X                              
         X                                                         X              X                 X X                              
         X                                                         X              X                   X                              
         X                                                         X              X                                                  
         X                                                         X              X                                                  
         X                                                         X              X                                                  
         X                                                         X              X                                                  
         X                                                         X              X                                                  
                                                                   X              X                                                  
                                                                   X              X                                                  
                                                                   X              X                                                  
                                                                   X              X                                                  
                                                                                  X                                                  
                                                                                  X                                                  
                                                                                  X                                                  
                                                                                  X                                                  
                                                                                  X                                                  
                                                                                  X                                                  
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000040284   -0.000018654   -0.000014589
      2       16          -0.000017962    0.000003084    0.000011358
      3        6           0.000032968    0.000019388   -0.000028402
      4        7           0.000005429   -0.000018961    0.000005621
      5        6          -0.000033123    0.000042202    0.000004663
      6        8           0.000008044   -0.000018855    0.000003999
      7        8          -0.000028011    0.000016553   -0.000006871
      8        1          -0.000004989   -0.000006240    0.000012765
      9        1          -0.000004685   -0.000000623    0.000001314
     10        1          -0.000007804    0.000007565    0.000008592
     11        1           0.000021025   -0.000029248    0.000005746
     12        1          -0.000007004    0.000001649   -0.000000521
     13        1          -0.000003716    0.000000048    0.000002203
     14        1          -0.000000457    0.000002091   -0.000005878
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000042202 RMS     0.000016662
 End of FrcOut F.D. properties on file   721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.893382D+02  0.512120D+00 -0.218187D+01
      2   0.512120D+00  0.759725D+02  0.445116D+00
      3  -0.218187D+01  0.445116D+00  0.605586D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1   0.876756D+00  0.385130D+01 -0.204971D+01
      2   0.500009D+01 -0.179812D+01 -0.342572D+02
      3   0.359274D+01  0.116817D+02  0.291711D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1  -0.831754D+02 -0.344426D+01  0.280333D+01
      2   0.505047D+02  0.296918D+01 -0.641133D+01
      3   0.326706D+02  0.475073D+00  0.360800D+01
      4  -0.241234D+01 -0.124776D+02 -0.890035D+00
      5   0.697201D+01 -0.301299D+01 -0.627512D+02
      6   0.958312D+00  0.136140D+01  0.284129D+01
 End of FrcOut F.D. properties on file   722 Mask=       B NFrqRd=     1 NDeriv=    42 ND12= 1 LenFil=    1515:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.827200D+01 -0.282052D+01 -0.169967D+01 -0.505323D+01 -0.173692D+01
      2  -0.282052D+01  0.521620D+00  0.478097D+00 -0.173692D+01  0.306823D+01
      3  -0.169967D+01  0.478097D+00  0.156793D+00  0.650585D-01 -0.723022D+00
                 6             7             8             9            10 
      1   0.650585D-01 -0.315100D+01 -0.935684D-01 -0.738785D+00 -0.164696D+02
      2  -0.723022D+00 -0.935684D-01 -0.158364D+01  0.122899D+00  0.220828D+01
      3  -0.353525D+00 -0.738785D+00  0.122899D+00  0.574020D+01  0.443026D+00
                11            12            13            14            15 
      1   0.220828D+01  0.443026D+00  0.452285D+01 -0.318684D+01 -0.594006D-01
      2  -0.294069D+01 -0.436034D+00 -0.318684D+01  0.746282D+00 -0.298131D+00
      3  -0.436034D+00 -0.120784D+01 -0.594006D-01 -0.298131D+00  0.290280D+01
                16            17            18            19            20 
      1  -0.642049D+00 -0.123196D+00 -0.218429D+01 -0.291036D+01  0.228407D+01
      2  -0.123196D+00 -0.107420D+01  0.265530D+01  0.228407D+01  0.853560D+00
      3  -0.218429D+01  0.265530D+01 -0.691047D+01  0.144764D+00  0.521723D+00
                21            22            23            24            25 
      1   0.144764D+00  0.526451D+01  0.653557D-01 -0.116490D+00  0.182688D+01
      2   0.521723D+00  0.653557D-01 -0.182837D+01  0.601907D+00  0.107923D+01
      3   0.646922D+00 -0.116490D+00  0.601907D+00  0.681491D+00  0.853495D+00
                26            27            28            29            30 
      1   0.107923D+01  0.853495D+00  0.270220D+01 -0.126293D+01 -0.114285D+01
      2   0.912266D+00  0.217194D+00 -0.126293D+01  0.244890D+01 -0.110653D+00
      3   0.217194D+00 -0.577506D+01 -0.114285D+01 -0.110653D+00  0.137480D+01
                31            32            33            34            35 
      1  -0.167154D+01  0.211635D+01  0.356973D+00 -0.148885D+01  0.145350D+00
      2   0.211635D+01  0.399396D+01 -0.473081D+00  0.145350D+00 -0.133144D+00
      3   0.356973D+00 -0.473081D+00 -0.801108D+00  0.132507D+01 -0.102790D+01
                36            37            38            39            40 
      1   0.132507D+01  0.377229D+01 -0.203238D+01  0.279046D+00 -0.150519D+01
      2  -0.102790D+01 -0.203238D+01 -0.124983D+01 -0.342211D-01 -0.247674D+01
      3   0.418532D+01  0.279046D+00 -0.342211D-01  0.287237D+00 -0.171718D+00
                41            42            43            44            45 
      1  -0.247674D+01 -0.171718D+00  0.171161D+00 -0.317989D+00  0.198351D+00
      2   0.632976D+01  0.119685D+00 -0.317989D+00 -0.474514D+00  0.361543D+00
      3   0.119685D+00  0.592890D+00  0.198351D+00  0.361543D+00  0.380273D+00
                46            47            48            49            50 
      1   0.191599D+01 -0.315109D+01 -0.114485D+00 -0.448965D+01  0.300842D+01
      2  -0.315109D+01  0.248797D+01 -0.755212D-01  0.300842D+01 -0.131109D+02
      3  -0.114485D+00 -0.755212D-01  0.306844D+00  0.615939D-01 -0.134450D+00
                51            52            53            54            55 
      1   0.615939D-01 -0.626514D-01  0.887590D-01  0.107131D+01  0.867379D+01
      2  -0.134450D+00  0.887590D-01 -0.224117D+00 -0.310034D+01  0.183247D+01
      3  -0.250210D+01  0.107131D+01 -0.310034D+01 -0.318072D+00 -0.223290D+00
                56            57            58            59            60 
      1   0.183247D+01 -0.223290D+00 -0.156349D+01  0.369427D+01 -0.126117D+00
      2   0.234810D+01 -0.199401D+00  0.369427D+01 -0.122909D+01 -0.158234D+00
      3  -0.199401D+00  0.101206D+01 -0.126117D+00 -0.158234D+00  0.478502D+00
                61            62            63            64            65 
      1  -0.126210D+01  0.340706D-01  0.186905D+01 -0.325210D+00 -0.534300D+00
      2   0.340706D-01 -0.411209D-01  0.112196D+01 -0.534300D+00 -0.304886D+00
      3   0.186905D+01  0.112196D+01 -0.427515D+00  0.100027D+01 -0.514705D-01
                66            67            68            69            70 
      1   0.100027D+01 -0.126919D+01 -0.150580D+00  0.862070D-01  0.179772D+01
      2  -0.514705D-01 -0.150580D+00  0.499150D+00  0.917271D+00 -0.189556D+00
      3  -0.816356D+00  0.862070D-01  0.917271D+00 -0.271423D+00 -0.300702D+00
                71            72            73            74            75 
      1  -0.189556D+00 -0.300702D+00 -0.403958D+00  0.327625D+00 -0.743631D+00
      2   0.135958D+01  0.270161D-01  0.327625D+00  0.975871D-01 -0.303792D-01
      3   0.270161D-01  0.709043D+01 -0.743631D+00 -0.303792D-01  0.473425D+00
                76            77            78            79            80 
      1   0.115784D+01  0.278346D+00 -0.146354D+00 -0.192922D+01 -0.114335D+00
      2   0.278346D+00 -0.430485D+00 -0.938366D+00 -0.114335D+00 -0.110187D+01
      3  -0.146354D+00 -0.938366D+00  0.425069D+00  0.975142D+00 -0.786824D+00
                81            82            83            84            85 
      1   0.975142D+00  0.337153D+00 -0.763543D+00  0.426995D+00 -0.247892D+01
      2  -0.786824D+00 -0.763543D+00 -0.255211D-01 -0.366180D-01  0.108640D+01
      3  -0.779914D+01  0.426995D+00 -0.366180D-01  0.326449D-01  0.805988D-01
                86            87            88            89            90 
      1   0.108640D+01  0.805988D-01  0.159187D+01 -0.314815D+00  0.214108D+00
      2  -0.709493D+01  0.149589D+00 -0.314815D+00  0.104477D+01 -0.905017D+00
      3   0.149589D+00 -0.938518D+00  0.214108D+00 -0.905017D+00 -0.508040D-01
                91            92            93            94            95 
      1  -0.199108D+01  0.189481D+01  0.494234D-01  0.494526D+01 -0.767356D-02
      2   0.189481D+01 -0.643096D+00  0.123363D+00 -0.767356D-02  0.485842D+01
      3   0.494234D-01  0.123363D+00  0.326259D+00  0.337621D-01 -0.239088D-01
                96            97            98            99           100 
      1   0.337621D-01  0.324742D+00 -0.361062D-01  0.646967D+00  0.156059D+00
      2  -0.239088D-01 -0.361062D-01  0.169328D+00  0.562776D+00  0.538576D+00
      3   0.863095D+00  0.646967D+00  0.562776D+00  0.636635D-01 -0.435063D+00
               101           102           103           104           105 
      1   0.538576D+00 -0.435063D+00  0.510716D+00 -0.176716D+00  0.309350D+00
      2  -0.358190D+00  0.574737D+00 -0.176716D+00  0.125936D+01 -0.819973D+00
      3   0.574737D+00 -0.549020D+00  0.309350D+00 -0.819973D+00  0.884016D+00
               106           107           108           109           110 
      1  -0.134332D+01  0.153861D+00 -0.807335D+00 -0.279615D+01  0.196553D+01
      2   0.153861D+00 -0.229693D+01  0.208014D+01  0.196553D+01 -0.302482D+01
      3  -0.807335D+00  0.208014D+01 -0.593982D+01  0.951435D+00 -0.630606D+00
               111           112           113           114           115 
      1   0.951435D+00  0.252930D+01 -0.193546D+01 -0.561822D+00  0.210743D+01
      2  -0.630606D+00 -0.193546D+01  0.345253D+01  0.749688D+00 -0.795534D+00
      3  -0.997901D+00 -0.561822D+00  0.749688D+00  0.998274D+00 -0.875232D+00
               116           117           118           119           120 
      1  -0.795534D+00 -0.875232D+00 -0.933130D+00 -0.486596D+00  0.106403D+01
      2   0.163895D+01  0.123083D+01 -0.486596D+00 -0.210693D+00 -0.930143D-01
      3   0.123083D+01  0.110168D+01  0.106403D+01 -0.930143D-01 -0.104587D+01
               121           122           123           124           125 
      1  -0.899283D+00 -0.578215D+00  0.188357D+00  0.205939D+01  0.483834D+00
      2  -0.578215D+00 -0.513942D+00  0.103102D+01  0.483834D+00  0.180464D+01
      3   0.188357D+00  0.103102D+01 -0.295946D+01 -0.224715D+01 -0.255958D+01
               126 
      1  -0.224715D+01
      2  -0.255958D+01
      3   0.865932D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.194162D+01 -0.374597D+00  0.623329D+00  0.334129D+00 -0.522190D+01
      2   0.590175D+01 -0.136377D+01  0.139537D+00  0.245636D+00  0.585091D+00
      3  -0.459127D+01  0.525266D+01  0.227139D+01  0.125433D+02  0.482418D+01
                 6             7             8             9            10 
      1  -0.254081D+01 -0.204380D+01  0.253534D+01  0.485761D+01  0.700550D+00
      2   0.369022D+00 -0.963881D+01  0.100332D+01 -0.154966D+01 -0.576078D+01
      3  -0.141787D+01  0.273304D+01 -0.271829D+01  0.325751D+00  0.136535D+02
                11            12            13            14            15 
      1   0.767059D+00 -0.164310D+01  0.281886D+01  0.669470D-01 -0.887969D+01
      2   0.698632D+00  0.846031D+01 -0.145058D+01  0.248207D+00 -0.754811D+01
      3  -0.133484D+02 -0.164264D+01  0.762060D+01  0.325545D+01 -0.217899D+01
                16            17            18            19            20 
      1  -0.153271D+01  0.648009D+01 -0.335459D+00  0.163333D+01  0.581425D+00
      2  -0.916488D+01 -0.841220D+01  0.215851D+02  0.374360D+01  0.130561D+01
      3   0.476355D+00 -0.445815D+01  0.902481D+01 -0.611215D+01 -0.709203D+01
                21            22            23            24            25 
      1   0.660852D+00  0.521014D+00  0.105751D+00 -0.570504D+00  0.170664D+01
      2   0.374858D+01 -0.577548D+00 -0.226216D+01 -0.298779D+01 -0.261638D+01
      3  -0.121749D+00 -0.138757D+01  0.400556D+01  0.275500D+00 -0.862300D+00
                26            27            28            29            30 
      1   0.395876D+01 -0.334146D+00  0.313363D+01 -0.407473D+00 -0.421369D+01
      2  -0.590653D+00 -0.403831D+01 -0.132572D+01 -0.165689D+01  0.483195D+01
      3   0.156238D+01  0.133704D+00  0.886509D+01 -0.950506D+01 -0.180867D+01
                31            32            33            34            35 
      1  -0.228744D+01  0.272112D+01 -0.260022D+01 -0.380927D+01  0.640393D+01
      2  -0.179332D+00  0.121300D+01  0.105448D+01 -0.200693D+01  0.645044D+00
      3   0.343190D+00 -0.117360D+01  0.750653D+00 -0.472643D+01 -0.149741D+00
                36            37            38            39            40 
      1  -0.879225D+01 -0.133709D+01  0.756983D+00 -0.170828D+00  0.164928D+01
      2   0.307656D+01 -0.374150D+01 -0.270811D+00 -0.644964D+01  0.155833D+01
      3   0.337671D+01  0.777229D+01  0.181083D+01  0.159251D+00  0.498694D+00
                41            42            43            44            45 
      1  -0.465299D+00  0.941577D+01 -0.510947D+00  0.954066D+01  0.505732D+00
      2   0.162627D+01  0.241106D+01 -0.182033D+02  0.204148D+01  0.340901D+01
      3  -0.124983D+02 -0.119521D+01 -0.340627D+01 -0.190195D+01 -0.124091D+01
                46            47            48            49            50 
      1  -0.263601D+00 -0.354882D-01  0.276957D+01 -0.692576D-01 -0.906597D+00
      2  -0.618458D-01 -0.523893D-01  0.537795D+01  0.533567D+00 -0.962809D+00
      3   0.116384D+01 -0.652492D+01  0.675443D-01  0.101736D+02  0.233544D+02
                51            52            53            54            55 
      1  -0.112961D+02  0.644338D+00  0.801329D+00 -0.648340D+00  0.695724D+00
      2  -0.577722D+01  0.288435D+01 -0.575258D+01 -0.117990D+01 -0.443248D-01
      3   0.526370D+00  0.188780D+01  0.521588D+00  0.550071D+01  0.418983D+01
                56            57            58            59            60 
      1  -0.235023D+00 -0.272743D+01  0.205903D+00  0.134163D+00 -0.371067D+01
      2   0.280640D+00  0.922014D+01 -0.105907D+01 -0.135424D+00  0.153656D+01
      3  -0.172768D+02 -0.258675D-01 -0.133832D+02  0.876382D+01 -0.191528D+00
                61            62            63            64            65 
      1  -0.260113D+00  0.199469D+01  0.289654D+00 -0.553710D+00 -0.798565D+00
      2   0.617954D+01  0.119491D+01 -0.183592D+01  0.168371D+01  0.189739D+00
      3   0.615005D+00  0.192984D+01 -0.207329D+01 -0.144393D-01 -0.382112D+00
                66            67            68            69            70 
      1  -0.200425D+00 -0.409591D+00  0.451197D+00 -0.389694D+00 -0.164097D+00
      2   0.812630D-01  0.226062D+00  0.722337D+00  0.192305D+00 -0.300141D+01
      3   0.653738D-01  0.170178D+01 -0.738041D-01 -0.136798D+00  0.373514D+00
                71            72            73            74            75 
      1   0.256101D+01 -0.109242D+01 -0.723699D+00 -0.677007D+00  0.304546D+00
      2   0.150568D-01  0.292535D+01  0.113788D+01  0.245918D+00  0.103910D+01
      3  -0.443507D+00 -0.672007D+00  0.258923D+00 -0.156298D+01  0.376217D+00
                76            77            78            79            80 
      1  -0.537792D+00 -0.224146D+00 -0.105786D+00  0.599950D+00  0.222855D+01
      2   0.695053D+00  0.118510D+01 -0.344470D+00 -0.488924D+01  0.507690D+00
      3   0.319578D+00 -0.350275D+00 -0.711335D+00  0.150552D+01 -0.446624D+00
                81            82            83            84            85 
      1  -0.558849D+01  0.917429D+00 -0.547080D+00  0.587687D+00 -0.147831D+01
      2   0.741527D+01 -0.167889D+00 -0.158267D+00  0.129905D+01 -0.112323D+01
      3  -0.114398D+01 -0.324109D+01 -0.675251D+00 -0.685639D+00  0.537451D+01
                86            87            88            89            90 
      1   0.431399D+01 -0.278372D+01  0.758821D+00 -0.977432D+00  0.213100D+00
      2   0.968315D+00  0.573414D+00 -0.638722D+00  0.277796D+00  0.950297D-01
      3  -0.711267D+01  0.147376D+00 -0.227566D+01  0.147546D+01 -0.750778D+00
                91            92            93            94            95 
      1  -0.351631D+00 -0.287646D-01 -0.760270D+00 -0.168209D+00 -0.227852D+00
      2  -0.193979D+00  0.407931D+00 -0.117517D+01  0.230409D+00 -0.241976D+00
      3  -0.954268D+01  0.892109D+01 -0.297369D+00  0.124147D+02 -0.176235D+02
                96            97            98            99           100 
      1  -0.108056D+01 -0.955131D+00  0.993732D+00 -0.331057D+00  0.610771D+00
      2   0.248303D+01 -0.162102D+01  0.181331D+01  0.111102D+00 -0.105042D+01
      3   0.618043D+00  0.267224D+00 -0.927401D+00 -0.216717D+00 -0.554956D+00
               101           102           103           104           105 
      1  -0.526797D+00  0.173012D+01 -0.398449D+00  0.171404D+01 -0.233517D+01
      2  -0.171758D+00 -0.277705D+00 -0.177468D-01 -0.605643D+00 -0.482288D-01
      3   0.899177D+00 -0.561891D+00  0.185260D+01 -0.442245D+00  0.102109D+01
               106           107           108           109           110 
      1   0.242378D+01 -0.224568D+01  0.125513D+02 -0.259924D+01  0.122307D+01
      2  -0.281845D+01  0.470124D+00 -0.261724D+01  0.189850D+01  0.229732D+00
      3  -0.295916D+01  0.127050D+01 -0.308554D+01 -0.105029D+02  0.281083D+01
               111           112           113           114           115 
      1   0.311480D+01  0.145621D+01 -0.147530D+01 -0.217405D+01  0.261331D+01
      2   0.103816D+00 -0.171060D+00  0.509377D+00 -0.464094D+00 -0.207771D+01
      3   0.241884D+01  0.711063D+01 -0.380228D+01 -0.152687D+01  0.619738D+01
               116           117           118           119           120 
      1  -0.925467D+00 -0.176002D+01  0.791619D-01  0.302255D+00 -0.751630D-01
      2  -0.571194D+00 -0.432215D+00 -0.310676D+01  0.539394D+00  0.387682D+01
      3  -0.164560D+01 -0.184846D+01 -0.160207D+01 -0.131303D+01 -0.439118D+00
               121           122           123           124           125 
      1  -0.548552D+00 -0.120982D+01 -0.122474D+01  0.787303D+00  0.463647D+01
      2   0.108950D+01 -0.284968D+01  0.855004D+01  0.294726D+01  0.710045D+01
      3  -0.516798D+00 -0.869367D+00  0.293029D+01  0.173973D+00  0.593151D+01
               126 
      1   0.689125D+00
      2  -0.258749D+02
      3  -0.732999D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.449734D+02  0.828380D+01  0.512751D+01  0.189815D+02  0.135620D+02
      2   0.224720D+02 -0.414739D+01 -0.358461D+01 -0.939310D+01 -0.143933D+02
      3   0.225015D+02 -0.413641D+01 -0.154290D+01 -0.958841D+01  0.831322D+00
      4   0.450098D+01 -0.102069D+02 -0.249994D+01  0.957645D+01 -0.266900D+01
      5   0.474828D+01 -0.249987D+01 -0.554221D+01  0.310544D+00 -0.330823D+00
      6   0.493271D+01  0.207413D+01 -0.194143D+00 -0.364089D+00  0.320725D+01
                 6             7             8             9            10 
      1  -0.196379D+01  0.131358D+02 -0.201360D+01  0.115671D+02  0.995899D+02
      2   0.177813D+01 -0.748914D+01  0.263609D+01  0.252646D+01 -0.501952D+02
      3   0.185651D+00 -0.564666D+01 -0.622488D+00 -0.140936D+02 -0.493947D+02
      4   0.349324D+00  0.101165D+01  0.456630D+01  0.211713D+00 -0.474812D+01
      5   0.110765D+01  0.282978D+01 -0.607535D+00 -0.500364D+01 -0.152082D+01
      6   0.292011D+01  0.607794D+00  0.600247D+00 -0.398540D+01 -0.255057D+00
                11            12            13            14            15 
      1  -0.116255D+02 -0.234584D+01 -0.224096D+02  0.296801D+01 -0.371043D+01
      2   0.770100D+01  0.433356D-01  0.167234D+02  0.154407D+02  0.888379D-01
      3   0.392453D+01  0.230250D+01  0.568616D+01 -0.184087D+02  0.362159D+01
      4   0.299862D+02  0.308372D+01  0.313320D+02  0.235906D+01  0.308025D+01
      5   0.315903D+01  0.168802D+02  0.732273D+00  0.339869D+01 -0.139488D+02
      6   0.205645D-02  0.121807D+01  0.866355D+00  0.266115D+01  0.105648D+02
                16            17            18            19            20 
      1  -0.162059D+01 -0.257642D+01  0.521674D+01  0.282014D-01  0.276959D+01
      2  -0.296800D+01 -0.254386D+01 -0.804365D+01  0.367142D+01 -0.210439D+01
      3   0.458859D+01  0.512028D+01  0.282691D+01 -0.369962D+01 -0.665195D+00
      4   0.229638D+01  0.602773D+01 -0.132408D+02  0.593388D+01  0.668515D+01
      5   0.246751D+02 -0.126557D+02  0.381765D+02  0.166288D+01 -0.530422D-01
      6   0.525790D+00  0.141909D+02  0.976283D+01 -0.149969D+01 -0.131434D+01
                21            22            23            24            25 
      1  -0.921449D+00 -0.958719D+01  0.523584D+00 -0.150772D+01 -0.956981D+01
      2  -0.909770D+00  0.434528D+01 -0.436892D+01  0.315764D+00  0.352366D+01
      3   0.183122D+01  0.524191D+01  0.384534D+01  0.119196D+01  0.604615D+01
      4   0.427712D+00 -0.683124D+01 -0.946105D+01 -0.783271D+00  0.250547D+01
      5   0.180298D+01  0.115354D+01  0.107924D-01 -0.354878D+01 -0.178841D+00
      6   0.635149D+00 -0.238623D+01  0.760932D+00 -0.225406D+01 -0.183695D+00
                26            27            28            29            30 
      1  -0.357249D-01  0.622730D+01  0.143711D+02 -0.845847D+01  0.122020D+01
      2   0.264800D+01  0.829538D+01 -0.123496D+02  0.122114D+02  0.130300D+01
      3  -0.261227D+01 -0.145227D+02 -0.202152D+01 -0.375296D+01 -0.252320D+01
      4  -0.871425D+00 -0.817525D+00  0.579782D+01 -0.374773D+01 -0.264020D+01
      5  -0.201247D-01 -0.123364D+01  0.832343D+00 -0.843638D+00  0.457775D+01
      6   0.126735D+01 -0.173279D+01 -0.523636D+01  0.162324D+01  0.743259D+01
                31            32            33            34            35 
      1  -0.218633D+01 -0.142698D+02  0.729875D+00 -0.103811D+01 -0.174604D+01
      2   0.745619D+01  0.233868D+02 -0.298605D+01  0.264855D+01 -0.212128D+01
      3  -0.526986D+01 -0.911695D+01  0.225618D+01 -0.161044D+01  0.386732D+01
      4   0.246967D+01  0.127831D+02  0.115079D+01 -0.370413D+01  0.108656D+01
      5  -0.766022D+00  0.483746D+00  0.233393D+01  0.400405D+01  0.231215D+01
      6   0.286671D+01 -0.378972D+01  0.213865D+01  0.720429D+01 -0.206875D+01
                36            37            38            39            40 
      1   0.499226D+01 -0.107395D+02 -0.123059D+02 -0.629668D+00  0.109894D+01
      2  -0.201592D+01  0.349300D+01  0.111259D+02 -0.124822D+01  0.471257D+01
      3  -0.297634D+01  0.724655D+01  0.118006D+01  0.187789D+01 -0.581151D+01
      4   0.604131D+01 -0.859596D+01 -0.153172D+02 -0.148101D+00 -0.233083D+02
      5   0.170188D+01 -0.639650D+00  0.315860D+00 -0.832662D+01  0.147784D+01
      6   0.142185D+02  0.778512D+00 -0.297116D-01 -0.151273D+01 -0.937173D+00
                41            42            43            44            45 
      1   0.765124D+01 -0.415638D-01  0.266513D+01  0.315674D+01 -0.450144D+01
      2  -0.196423D+02  0.239086D+00 -0.276760D+01 -0.219884D+01 -0.646404D+01
      3   0.119911D+02 -0.197522D+00  0.102470D+00 -0.957899D+00  0.109655D+02
      4   0.300242D+02  0.766615D+00 -0.602320D+00  0.294442D+01  0.301803D+01
      5  -0.242045D+00  0.258745D+01  0.273710D+01  0.231694D+01  0.363376D+01
      6   0.152398D+01 -0.134220D+02  0.250199D+00  0.321001D+01 -0.780428D+00
                46            47            48            49            50 
      1   0.128651D+02 -0.604102D+01 -0.247817D+00 -0.125565D+02 -0.235240D+02
      2  -0.244162D+01 -0.248804D+01  0.464999D+00 -0.155484D+01  0.442038D+02
      3  -0.104234D+02  0.852905D+01 -0.217182D+00  0.141113D+02 -0.206798D+02
      4  -0.189347D+02  0.244200D+02  0.847870D-01  0.271820D+02 -0.567492D+02
      5   0.433904D+00 -0.382247D+00  0.842841D+01 -0.153071D+01  0.847987D+00
      6  -0.355212D+00  0.352307D+00 -0.380579D+01  0.111294D+01 -0.136196D+01
                51            52            53            54            55 
      1   0.462088D+00 -0.707029D+00 -0.194947D+00 -0.418076D+01  0.556864D+02
      2  -0.115134D+00  0.983602D+00  0.741731D+00  0.299814D+01 -0.326289D+02
      3  -0.346954D+00 -0.276573D+00 -0.546783D+00  0.118262D+01 -0.230575D+02
      4  -0.115655D+00  0.447939D+00 -0.129975D+01 -0.131060D+02  0.215139D+02
      5  -0.110962D+02  0.966435D+01 -0.132477D+02 -0.110090D+01 -0.320426D-01
      6   0.174516D+02 -0.403567D+01  0.140540D+02  0.561706D+00 -0.364632D+00
                56            57            58            59            60 
      1   0.926320D+01  0.383868D-01 -0.536975D+01  0.130299D+02  0.475819D+00
      2  -0.253423D+01  0.262321D+00  0.651759D+01 -0.525222D+01 -0.254320D+00
      3  -0.672897D+01 -0.300708D+00 -0.114785D+01 -0.777768D+01 -0.221500D+00
      4   0.220386D+02 -0.424073D+00  0.202706D+02  0.285576D+01 -0.105312D+01
      5   0.134110D+00  0.170296D+02  0.314413D+00 -0.902449D+00  0.421587D+01
      6  -0.401853D+00  0.469206D+01 -0.797077D+00 -0.927020D+00  0.723384D+01
                61            62            63            64            65 
      1  -0.134912D+01 -0.102235D+01  0.654381D+01  0.999343D-01 -0.561277D+00
      2   0.131083D+01 -0.322924D-01 -0.829689D+01 -0.334961D+01  0.267152D+00
      3   0.382924D-01  0.105465D+01  0.175308D+01  0.324968D+01  0.294125D+00
      4  -0.625181D+00 -0.181740D+01  0.546609D+01 -0.382112D+00  0.179519D+00
      5   0.159254D+02  0.626295D+01 -0.300491D+01 -0.703630D+00  0.109980D+00
      6   0.197465D+01  0.518899D+01 -0.537585D+00  0.635178D+00  0.255149D+00
                66            67            68            69            70 
      1   0.780379D+00 -0.220954D-01 -0.397948D+01  0.285303D+00  0.220366D+01
      2   0.100555D+01 -0.775728D+00  0.839978D+00  0.938296D+00  0.941515D+00
      3  -0.178593D+01  0.797823D+00  0.313950D+01 -0.122360D+01 -0.314517D+01
      4   0.295309D+00  0.221818D+01  0.808331D+00  0.349844D+00 -0.104277D+01
      5   0.425706D+01 -0.365841D+00  0.149802D+00  0.271286D+00  0.401625D+01
      6  -0.459798D+00  0.136289D+00 -0.355871D+00  0.555958D+01 -0.215729D+00
                71            72            73            74            75 
      1  -0.118673D+01 -0.168606D+02  0.311037D+01 -0.730182D+00  0.220353D+01
      2   0.924918D+00 -0.121309D+02 -0.441267D+01  0.171425D+00  0.384632D+00
      3   0.261816D+00  0.289916D+02  0.130229D+01  0.558757D+00 -0.258816D+01
      4   0.826395D+00  0.551003D+00 -0.653764D+00  0.186097D+01  0.146297D+01
      5  -0.990527D-02  0.148168D+01 -0.562784D+00  0.911451D+00  0.591342D+01
      6   0.384422D+01  0.263516D+01  0.501689D+00 -0.522936D+00 -0.305615D+00
                76            77            78            79            80 
      1  -0.265216D+01 -0.469471D+01  0.109509D+00  0.601705D+01 -0.244620D+01
      2   0.131600D+01  0.210410D+01  0.106478D+01 -0.107660D+01  0.648379D+00
      3   0.133615D+01  0.259060D+01 -0.117429D+01 -0.494045D+01  0.179782D+01
      4   0.424365D+00  0.296218D+00  0.126256D+01  0.193106D+01  0.896419D+00
      5   0.571102D+00  0.129465D+01 -0.557225D+00  0.220748D+01  0.112486D+01
      6  -0.516162D+00  0.893409D+00  0.511092D+01 -0.101885D+01  0.526599D+01
                81            82            83            84            85 
      1  -0.224511D+02  0.157650D+01  0.195802D+01 -0.672850D+00  0.903589D+01
      2  -0.844941D+01  0.190975D+01 -0.221713D+01  0.987540D+00 -0.802297D+01
      3   0.309005D+02 -0.348624D+01  0.259110D+00 -0.314690D+00 -0.101292D+01
      4  -0.792538D-01 -0.516906D+00  0.586712D+01  0.111157D+00  0.248769D+01
      5   0.103509D+02 -0.224661D+00  0.370255D+00  0.178006D+01 -0.329082D+00
      6   0.903384D+01 -0.670459D+00 -0.190265D+00 -0.478133D+00  0.784651D-01
                86            87            88            89            90 
      1  -0.199498D+02 -0.366034D+00 -0.388606D+01  0.289029D+01 -0.432451D+01
      2   0.281197D+02 -0.108849D+01  0.270458D+01 -0.367681D+01  0.225715D+01
      3  -0.816989D+01  0.145452D+01  0.118148D+01  0.786513D+00  0.206737D+01
      4   0.738703D+01 -0.103408D+00  0.426438D+00 -0.168780D+01  0.551454D+00
      5   0.571154D+00  0.114630D+01  0.105580D+01  0.818855D+00  0.142855D+00
      6   0.720956D+00  0.410716D+01 -0.143538D+01  0.493870D+01 -0.307143D+00
                91            92            93            94            95 
      1  -0.136482D+02  0.505544D+01 -0.235880D+00  0.175128D+02 -0.672145D+01
      2   0.109645D+02 -0.182678D+01  0.395382D+00 -0.925320D+01  0.104547D+02
      3   0.268376D+01 -0.322866D+01 -0.159501D+00 -0.825958D+01 -0.373322D+01
      4   0.295929D+01 -0.798998D+00  0.247550D+00  0.751347D+01  0.203604D+02
      5   0.267372D+00 -0.192069D+00 -0.143361D+01 -0.263174D+00  0.559965D+00
      6  -0.333500D-01  0.856729D-01  0.139064D+01  0.487721D+00  0.301538D+00
                96            97            98            99           100 
      1  -0.808223D-01  0.656860D+00 -0.302653D+00 -0.644782D+00 -0.147474D+01
      2   0.495070D-01 -0.393039D+00  0.318450D+00  0.715071D-01  0.113293D+01
      3   0.313153D-01 -0.263821D+00 -0.157974D-01  0.573275D+00  0.341810D+00
      4   0.230623D-01  0.255546D+00  0.738121D+00  0.284390D+01 -0.262700D+00
      5   0.450185D+01  0.309288D+01  0.262108D+01  0.307568D+00  0.554844D+00
      6   0.177049D+01  0.172667D+01  0.263763D+01  0.425456D+00 -0.149206D+01
               101           102           103           104           105 
      1   0.196313D+01 -0.201640D+01  0.148347D+00 -0.431403D+01  0.285709D+01
      2  -0.209888D+01  0.111789D+01 -0.413341D+00  0.445666D+01 -0.316477D+01
      3   0.135748D+00  0.898512D+00  0.264994D+00 -0.142628D+00  0.307675D+00
      4   0.248878D+01 -0.215011D+01  0.278706D+01 -0.163063D+01  0.951487D+00
      5  -0.127236D+01  0.208781D+01 -0.138523D+00  0.287154D+00 -0.831408D+00
      6   0.261414D+01 -0.329144D+01  0.160271D+01 -0.389410D+01  0.652317D+01
               106           107           108           109           110 
      1  -0.685910D+00  0.760271D+01 -0.125286D+02 -0.287276D+01  0.783948D+01
      2  -0.238342D+00 -0.549502D+01 -0.727423D+00  0.702692D+01 -0.130370D+02
      3   0.924251D+00 -0.210768D+01  0.132560D+02 -0.415416D+01  0.519747D+01
      4  -0.313625D+01  0.131296D+01 -0.210011D+01 -0.884886D+01  0.925955D+01
      5   0.212216D+01 -0.166428D+00 -0.160050D+00 -0.166143D+01  0.154357D+01
      6  -0.337558D+01  0.101717D+02 -0.222722D+02  0.522833D+01 -0.436836D+01
               111           112           113           114           115 
      1   0.102878D+01  0.493310D+01 -0.878772D+01 -0.221368D+01  0.227510D+01
      2  -0.273501D+01 -0.857420D+01  0.148780D+02  0.400071D+01 -0.320681D+01
      3   0.170624D+01  0.364110D+01 -0.609032D+01 -0.178703D+01  0.931714D+00
      4   0.341617D+01  0.862451D+01 -0.844135D+01 -0.253935D+01  0.454199D+01
      5   0.142981D+01  0.101996D+00 -0.126915D+01 -0.104624D+01  0.171119D+01
      6  -0.540097D+01 -0.365101D+01  0.506203D+01  0.463807D+01 -0.500352D+01
               116           117           118           119           120 
      1  -0.453096D+01 -0.449960D+01  0.549882D+01  0.327255D+01 -0.623804D+01
      2   0.548313D+01  0.322250D+01 -0.485163D+01 -0.136447D+01  0.396755D+01
      3  -0.952164D+00  0.127710D+01 -0.647190D+00 -0.190808D+01  0.227049D+01
      4  -0.334083D+01 -0.411905D+01  0.274943D+01  0.325731D+01 -0.821845D+00
      5  -0.207099D+01 -0.183580D+01 -0.533647D+01 -0.855914D+00  0.116740D+02
      6   0.704494D+01  0.495749D+01 -0.216960D+01 -0.179229D+00  0.800986D-01
               121           122           123           124           125 
      1   0.273155D+01 -0.214191D+01  0.466760D+01 -0.664240D+01  0.210916D+01
      2  -0.240084D+01  0.106887D+01 -0.272864D+00  0.748139D+01  0.237068D+01
      3  -0.330712D+00  0.107304D+01 -0.439474D+01 -0.838991D+00 -0.447983D+01
      4   0.459176D+01  0.258926D+01 -0.552100D+01 -0.430581D+01 -0.938170D+01
      5  -0.126835D+01 -0.485947D+01  0.148643D+02  0.154755D+02  0.138337D+02
      6  -0.681320D+00 -0.435746D+01  0.821629D+01  0.349115D+01  0.562653D+01
               126 
      1  -0.492821D+01
      2  -0.136153D+02
      3   0.185435D+02
      4   0.147792D+02
      5  -0.456380D+02
      6  -0.115343D+02
 Leave Link  716 at Fri Aug 13 10:56:33 2021, MaxMem=  5368709120 cpu:               0.6 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l9999.exe)
 AllDun F.D. properties on file 20721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.893382D+02  0.512120D+00 -0.218187D+01
      2   0.512120D+00  0.759725D+02  0.445116D+00
      3  -0.218187D+01  0.445116D+00  0.605586D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1   0.876756D+00  0.385130D+01 -0.204971D+01
      2   0.500009D+01 -0.179812D+01 -0.342572D+02
      3   0.359274D+01  0.116817D+02  0.291711D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1  -0.831754D+02 -0.344426D+01  0.280333D+01
      2   0.505047D+02  0.296918D+01 -0.641133D+01
      3   0.326706D+02  0.475073D+00  0.360800D+01
      4  -0.241234D+01 -0.124776D+02 -0.890035D+00
      5   0.697201D+01 -0.301299D+01 -0.627512D+02
      6   0.958312D+00  0.136140D+01  0.284129D+01
 AllDun F.D. properties on file 20722 Mask=       B NFrqRd=     1 NDeriv=    42 ND12= 1 LenFil=    1515:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.827200D+01 -0.282052D+01 -0.169967D+01 -0.505323D+01 -0.173692D+01
      2  -0.282052D+01  0.521620D+00  0.478097D+00 -0.173692D+01  0.306823D+01
      3  -0.169967D+01  0.478097D+00  0.156793D+00  0.650585D-01 -0.723022D+00
                 6             7             8             9            10 
      1   0.650585D-01 -0.315100D+01 -0.935684D-01 -0.738785D+00 -0.164696D+02
      2  -0.723022D+00 -0.935684D-01 -0.158364D+01  0.122899D+00  0.220828D+01
      3  -0.353525D+00 -0.738785D+00  0.122899D+00  0.574020D+01  0.443026D+00
                11            12            13            14            15 
      1   0.220828D+01  0.443026D+00  0.452285D+01 -0.318684D+01 -0.594006D-01
      2  -0.294069D+01 -0.436034D+00 -0.318684D+01  0.746282D+00 -0.298131D+00
      3  -0.436034D+00 -0.120784D+01 -0.594006D-01 -0.298131D+00  0.290280D+01
                16            17            18            19            20 
      1  -0.642049D+00 -0.123196D+00 -0.218429D+01 -0.291036D+01  0.228407D+01
      2  -0.123196D+00 -0.107420D+01  0.265530D+01  0.228407D+01  0.853560D+00
      3  -0.218429D+01  0.265530D+01 -0.691047D+01  0.144764D+00  0.521723D+00
                21            22            23            24            25 
      1   0.144764D+00  0.526451D+01  0.653557D-01 -0.116490D+00  0.182688D+01
      2   0.521723D+00  0.653557D-01 -0.182837D+01  0.601907D+00  0.107923D+01
      3   0.646922D+00 -0.116490D+00  0.601907D+00  0.681491D+00  0.853495D+00
                26            27            28            29            30 
      1   0.107923D+01  0.853495D+00  0.270220D+01 -0.126293D+01 -0.114285D+01
      2   0.912266D+00  0.217194D+00 -0.126293D+01  0.244890D+01 -0.110653D+00
      3   0.217194D+00 -0.577506D+01 -0.114285D+01 -0.110653D+00  0.137480D+01
                31            32            33            34            35 
      1  -0.167154D+01  0.211635D+01  0.356973D+00 -0.148885D+01  0.145350D+00
      2   0.211635D+01  0.399396D+01 -0.473081D+00  0.145350D+00 -0.133144D+00
      3   0.356973D+00 -0.473081D+00 -0.801108D+00  0.132507D+01 -0.102790D+01
                36            37            38            39            40 
      1   0.132507D+01  0.377229D+01 -0.203238D+01  0.279046D+00 -0.150519D+01
      2  -0.102790D+01 -0.203238D+01 -0.124983D+01 -0.342211D-01 -0.247674D+01
      3   0.418532D+01  0.279046D+00 -0.342211D-01  0.287237D+00 -0.171718D+00
                41            42            43            44            45 
      1  -0.247674D+01 -0.171718D+00  0.171161D+00 -0.317989D+00  0.198351D+00
      2   0.632976D+01  0.119685D+00 -0.317989D+00 -0.474514D+00  0.361543D+00
      3   0.119685D+00  0.592890D+00  0.198351D+00  0.361543D+00  0.380273D+00
                46            47            48            49            50 
      1   0.191599D+01 -0.315109D+01 -0.114485D+00 -0.448965D+01  0.300842D+01
      2  -0.315109D+01  0.248797D+01 -0.755212D-01  0.300842D+01 -0.131109D+02
      3  -0.114485D+00 -0.755212D-01  0.306844D+00  0.615939D-01 -0.134450D+00
                51            52            53            54            55 
      1   0.615939D-01 -0.626514D-01  0.887590D-01  0.107131D+01  0.867379D+01
      2  -0.134450D+00  0.887590D-01 -0.224117D+00 -0.310034D+01  0.183247D+01
      3  -0.250210D+01  0.107131D+01 -0.310034D+01 -0.318072D+00 -0.223290D+00
                56            57            58            59            60 
      1   0.183247D+01 -0.223290D+00 -0.156349D+01  0.369427D+01 -0.126117D+00
      2   0.234810D+01 -0.199401D+00  0.369427D+01 -0.122909D+01 -0.158234D+00
      3  -0.199401D+00  0.101206D+01 -0.126117D+00 -0.158234D+00  0.478502D+00
                61            62            63            64            65 
      1  -0.126210D+01  0.340706D-01  0.186905D+01 -0.325210D+00 -0.534300D+00
      2   0.340706D-01 -0.411209D-01  0.112196D+01 -0.534300D+00 -0.304886D+00
      3   0.186905D+01  0.112196D+01 -0.427515D+00  0.100027D+01 -0.514705D-01
                66            67            68            69            70 
      1   0.100027D+01 -0.126919D+01 -0.150580D+00  0.862070D-01  0.179772D+01
      2  -0.514705D-01 -0.150580D+00  0.499150D+00  0.917271D+00 -0.189556D+00
      3  -0.816356D+00  0.862070D-01  0.917271D+00 -0.271423D+00 -0.300702D+00
                71            72            73            74            75 
      1  -0.189556D+00 -0.300702D+00 -0.403958D+00  0.327625D+00 -0.743631D+00
      2   0.135958D+01  0.270161D-01  0.327625D+00  0.975871D-01 -0.303792D-01
      3   0.270161D-01  0.709043D+01 -0.743631D+00 -0.303792D-01  0.473425D+00
                76            77            78            79            80 
      1   0.115784D+01  0.278346D+00 -0.146354D+00 -0.192922D+01 -0.114335D+00
      2   0.278346D+00 -0.430485D+00 -0.938366D+00 -0.114335D+00 -0.110187D+01
      3  -0.146354D+00 -0.938366D+00  0.425069D+00  0.975142D+00 -0.786824D+00
                81            82            83            84            85 
      1   0.975142D+00  0.337153D+00 -0.763543D+00  0.426995D+00 -0.247892D+01
      2  -0.786824D+00 -0.763543D+00 -0.255211D-01 -0.366180D-01  0.108640D+01
      3  -0.779914D+01  0.426995D+00 -0.366180D-01  0.326449D-01  0.805988D-01
                86            87            88            89            90 
      1   0.108640D+01  0.805988D-01  0.159187D+01 -0.314815D+00  0.214108D+00
      2  -0.709493D+01  0.149589D+00 -0.314815D+00  0.104477D+01 -0.905017D+00
      3   0.149589D+00 -0.938518D+00  0.214108D+00 -0.905017D+00 -0.508040D-01
                91            92            93            94            95 
      1  -0.199108D+01  0.189481D+01  0.494234D-01  0.494526D+01 -0.767356D-02
      2   0.189481D+01 -0.643096D+00  0.123363D+00 -0.767356D-02  0.485842D+01
      3   0.494234D-01  0.123363D+00  0.326259D+00  0.337621D-01 -0.239088D-01
                96            97            98            99           100 
      1   0.337621D-01  0.324742D+00 -0.361062D-01  0.646967D+00  0.156059D+00
      2  -0.239088D-01 -0.361062D-01  0.169328D+00  0.562776D+00  0.538576D+00
      3   0.863095D+00  0.646967D+00  0.562776D+00  0.636635D-01 -0.435063D+00
               101           102           103           104           105 
      1   0.538576D+00 -0.435063D+00  0.510716D+00 -0.176716D+00  0.309350D+00
      2  -0.358190D+00  0.574737D+00 -0.176716D+00  0.125936D+01 -0.819973D+00
      3   0.574737D+00 -0.549020D+00  0.309350D+00 -0.819973D+00  0.884016D+00
               106           107           108           109           110 
      1  -0.134332D+01  0.153861D+00 -0.807335D+00 -0.279615D+01  0.196553D+01
      2   0.153861D+00 -0.229693D+01  0.208014D+01  0.196553D+01 -0.302482D+01
      3  -0.807335D+00  0.208014D+01 -0.593982D+01  0.951435D+00 -0.630606D+00
               111           112           113           114           115 
      1   0.951435D+00  0.252930D+01 -0.193546D+01 -0.561822D+00  0.210743D+01
      2  -0.630606D+00 -0.193546D+01  0.345253D+01  0.749688D+00 -0.795534D+00
      3  -0.997901D+00 -0.561822D+00  0.749688D+00  0.998274D+00 -0.875232D+00
               116           117           118           119           120 
      1  -0.795534D+00 -0.875232D+00 -0.933130D+00 -0.486596D+00  0.106403D+01
      2   0.163895D+01  0.123083D+01 -0.486596D+00 -0.210693D+00 -0.930143D-01
      3   0.123083D+01  0.110168D+01  0.106403D+01 -0.930143D-01 -0.104587D+01
               121           122           123           124           125 
      1  -0.899283D+00 -0.578215D+00  0.188357D+00  0.205939D+01  0.483834D+00
      2  -0.578215D+00 -0.513942D+00  0.103102D+01  0.483834D+00  0.180464D+01
      3   0.188357D+00  0.103102D+01 -0.295946D+01 -0.224715D+01 -0.255958D+01
               126 
      1  -0.224715D+01
      2  -0.255958D+01
      3   0.865932D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.194162D+01 -0.374597D+00  0.623329D+00  0.334129D+00 -0.522190D+01
      2   0.590175D+01 -0.136377D+01  0.139537D+00  0.245636D+00  0.585091D+00
      3  -0.459127D+01  0.525266D+01  0.227139D+01  0.125433D+02  0.482418D+01
                 6             7             8             9            10 
      1  -0.254081D+01 -0.204380D+01  0.253534D+01  0.485761D+01  0.700550D+00
      2   0.369022D+00 -0.963881D+01  0.100332D+01 -0.154966D+01 -0.576078D+01
      3  -0.141787D+01  0.273304D+01 -0.271829D+01  0.325751D+00  0.136535D+02
                11            12            13            14            15 
      1   0.767059D+00 -0.164310D+01  0.281886D+01  0.669470D-01 -0.887969D+01
      2   0.698632D+00  0.846031D+01 -0.145058D+01  0.248207D+00 -0.754811D+01
      3  -0.133484D+02 -0.164264D+01  0.762060D+01  0.325545D+01 -0.217899D+01
                16            17            18            19            20 
      1  -0.153271D+01  0.648009D+01 -0.335459D+00  0.163333D+01  0.581425D+00
      2  -0.916488D+01 -0.841220D+01  0.215851D+02  0.374360D+01  0.130561D+01
      3   0.476355D+00 -0.445815D+01  0.902481D+01 -0.611215D+01 -0.709203D+01
                21            22            23            24            25 
      1   0.660852D+00  0.521014D+00  0.105751D+00 -0.570504D+00  0.170664D+01
      2   0.374858D+01 -0.577548D+00 -0.226216D+01 -0.298779D+01 -0.261638D+01
      3  -0.121749D+00 -0.138757D+01  0.400556D+01  0.275500D+00 -0.862300D+00
                26            27            28            29            30 
      1   0.395876D+01 -0.334146D+00  0.313363D+01 -0.407473D+00 -0.421369D+01
      2  -0.590653D+00 -0.403831D+01 -0.132572D+01 -0.165689D+01  0.483195D+01
      3   0.156238D+01  0.133704D+00  0.886509D+01 -0.950506D+01 -0.180867D+01
                31            32            33            34            35 
      1  -0.228744D+01  0.272112D+01 -0.260022D+01 -0.380927D+01  0.640393D+01
      2  -0.179332D+00  0.121300D+01  0.105448D+01 -0.200693D+01  0.645044D+00
      3   0.343190D+00 -0.117360D+01  0.750653D+00 -0.472643D+01 -0.149741D+00
                36            37            38            39            40 
      1  -0.879225D+01 -0.133709D+01  0.756983D+00 -0.170828D+00  0.164928D+01
      2   0.307656D+01 -0.374150D+01 -0.270811D+00 -0.644964D+01  0.155833D+01
      3   0.337671D+01  0.777229D+01  0.181083D+01  0.159251D+00  0.498694D+00
                41            42            43            44            45 
      1  -0.465299D+00  0.941577D+01 -0.510947D+00  0.954066D+01  0.505732D+00
      2   0.162627D+01  0.241106D+01 -0.182033D+02  0.204148D+01  0.340901D+01
      3  -0.124983D+02 -0.119521D+01 -0.340627D+01 -0.190195D+01 -0.124091D+01
                46            47            48            49            50 
      1  -0.263601D+00 -0.354882D-01  0.276957D+01 -0.692576D-01 -0.906597D+00
      2  -0.618458D-01 -0.523893D-01  0.537795D+01  0.533567D+00 -0.962809D+00
      3   0.116384D+01 -0.652492D+01  0.675443D-01  0.101736D+02  0.233544D+02
                51            52            53            54            55 
      1  -0.112961D+02  0.644338D+00  0.801329D+00 -0.648340D+00  0.695724D+00
      2  -0.577722D+01  0.288435D+01 -0.575258D+01 -0.117990D+01 -0.443248D-01
      3   0.526370D+00  0.188780D+01  0.521588D+00  0.550071D+01  0.418983D+01
                56            57            58            59            60 
      1  -0.235023D+00 -0.272743D+01  0.205903D+00  0.134163D+00 -0.371067D+01
      2   0.280640D+00  0.922014D+01 -0.105907D+01 -0.135424D+00  0.153656D+01
      3  -0.172768D+02 -0.258675D-01 -0.133832D+02  0.876382D+01 -0.191528D+00
                61            62            63            64            65 
      1  -0.260113D+00  0.199469D+01  0.289654D+00 -0.553710D+00 -0.798565D+00
      2   0.617954D+01  0.119491D+01 -0.183592D+01  0.168371D+01  0.189739D+00
      3   0.615005D+00  0.192984D+01 -0.207329D+01 -0.144393D-01 -0.382112D+00
                66            67            68            69            70 
      1  -0.200425D+00 -0.409591D+00  0.451197D+00 -0.389694D+00 -0.164097D+00
      2   0.812630D-01  0.226062D+00  0.722337D+00  0.192305D+00 -0.300141D+01
      3   0.653738D-01  0.170178D+01 -0.738041D-01 -0.136798D+00  0.373514D+00
                71            72            73            74            75 
      1   0.256101D+01 -0.109242D+01 -0.723699D+00 -0.677007D+00  0.304546D+00
      2   0.150568D-01  0.292535D+01  0.113788D+01  0.245918D+00  0.103910D+01
      3  -0.443507D+00 -0.672007D+00  0.258923D+00 -0.156298D+01  0.376217D+00
                76            77            78            79            80 
      1  -0.537792D+00 -0.224146D+00 -0.105786D+00  0.599950D+00  0.222855D+01
      2   0.695053D+00  0.118510D+01 -0.344470D+00 -0.488924D+01  0.507690D+00
      3   0.319578D+00 -0.350275D+00 -0.711335D+00  0.150552D+01 -0.446624D+00
                81            82            83            84            85 
      1  -0.558849D+01  0.917429D+00 -0.547080D+00  0.587687D+00 -0.147831D+01
      2   0.741527D+01 -0.167889D+00 -0.158267D+00  0.129905D+01 -0.112323D+01
      3  -0.114398D+01 -0.324109D+01 -0.675251D+00 -0.685639D+00  0.537451D+01
                86            87            88            89            90 
      1   0.431399D+01 -0.278372D+01  0.758821D+00 -0.977432D+00  0.213100D+00
      2   0.968315D+00  0.573414D+00 -0.638722D+00  0.277796D+00  0.950297D-01
      3  -0.711267D+01  0.147376D+00 -0.227566D+01  0.147546D+01 -0.750778D+00
                91            92            93            94            95 
      1  -0.351631D+00 -0.287646D-01 -0.760270D+00 -0.168209D+00 -0.227852D+00
      2  -0.193979D+00  0.407931D+00 -0.117517D+01  0.230409D+00 -0.241976D+00
      3  -0.954268D+01  0.892109D+01 -0.297369D+00  0.124147D+02 -0.176235D+02
                96            97            98            99           100 
      1  -0.108056D+01 -0.955131D+00  0.993732D+00 -0.331057D+00  0.610771D+00
      2   0.248303D+01 -0.162102D+01  0.181331D+01  0.111102D+00 -0.105042D+01
      3   0.618043D+00  0.267224D+00 -0.927401D+00 -0.216717D+00 -0.554956D+00
               101           102           103           104           105 
      1  -0.526797D+00  0.173012D+01 -0.398449D+00  0.171404D+01 -0.233517D+01
      2  -0.171758D+00 -0.277705D+00 -0.177468D-01 -0.605643D+00 -0.482288D-01
      3   0.899177D+00 -0.561891D+00  0.185260D+01 -0.442245D+00  0.102109D+01
               106           107           108           109           110 
      1   0.242378D+01 -0.224568D+01  0.125513D+02 -0.259924D+01  0.122307D+01
      2  -0.281845D+01  0.470124D+00 -0.261724D+01  0.189850D+01  0.229732D+00
      3  -0.295916D+01  0.127050D+01 -0.308554D+01 -0.105029D+02  0.281083D+01
               111           112           113           114           115 
      1   0.311480D+01  0.145621D+01 -0.147530D+01 -0.217405D+01  0.261331D+01
      2   0.103816D+00 -0.171060D+00  0.509377D+00 -0.464094D+00 -0.207771D+01
      3   0.241884D+01  0.711063D+01 -0.380228D+01 -0.152687D+01  0.619738D+01
               116           117           118           119           120 
      1  -0.925467D+00 -0.176002D+01  0.791619D-01  0.302255D+00 -0.751630D-01
      2  -0.571194D+00 -0.432215D+00 -0.310676D+01  0.539394D+00  0.387682D+01
      3  -0.164560D+01 -0.184846D+01 -0.160207D+01 -0.131303D+01 -0.439118D+00
               121           122           123           124           125 
      1  -0.548552D+00 -0.120982D+01 -0.122474D+01  0.787303D+00  0.463647D+01
      2   0.108950D+01 -0.284968D+01  0.855004D+01  0.294726D+01  0.710045D+01
      3  -0.516798D+00 -0.869367D+00  0.293029D+01  0.173973D+00  0.593151D+01
               126 
      1   0.689125D+00
      2  -0.258749D+02
      3  -0.732999D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.449734D+02  0.828380D+01  0.512751D+01  0.189815D+02  0.135620D+02
      2   0.224720D+02 -0.414739D+01 -0.358461D+01 -0.939310D+01 -0.143933D+02
      3   0.225015D+02 -0.413641D+01 -0.154290D+01 -0.958841D+01  0.831322D+00
      4   0.450098D+01 -0.102069D+02 -0.249994D+01  0.957645D+01 -0.266900D+01
      5   0.474828D+01 -0.249987D+01 -0.554221D+01  0.310544D+00 -0.330823D+00
      6   0.493271D+01  0.207413D+01 -0.194143D+00 -0.364089D+00  0.320725D+01
                 6             7             8             9            10 
      1  -0.196379D+01  0.131358D+02 -0.201360D+01  0.115671D+02  0.995899D+02
      2   0.177813D+01 -0.748914D+01  0.263609D+01  0.252646D+01 -0.501952D+02
      3   0.185651D+00 -0.564666D+01 -0.622488D+00 -0.140936D+02 -0.493947D+02
      4   0.349324D+00  0.101165D+01  0.456630D+01  0.211713D+00 -0.474812D+01
      5   0.110765D+01  0.282978D+01 -0.607535D+00 -0.500364D+01 -0.152082D+01
      6   0.292011D+01  0.607794D+00  0.600247D+00 -0.398540D+01 -0.255057D+00
                11            12            13            14            15 
      1  -0.116255D+02 -0.234584D+01 -0.224096D+02  0.296801D+01 -0.371043D+01
      2   0.770100D+01  0.433356D-01  0.167234D+02  0.154407D+02  0.888379D-01
      3   0.392453D+01  0.230250D+01  0.568616D+01 -0.184087D+02  0.362159D+01
      4   0.299862D+02  0.308372D+01  0.313320D+02  0.235906D+01  0.308025D+01
      5   0.315903D+01  0.168802D+02  0.732273D+00  0.339869D+01 -0.139488D+02
      6   0.205645D-02  0.121807D+01  0.866355D+00  0.266115D+01  0.105648D+02
                16            17            18            19            20 
      1  -0.162059D+01 -0.257642D+01  0.521674D+01  0.282014D-01  0.276959D+01
      2  -0.296800D+01 -0.254386D+01 -0.804365D+01  0.367142D+01 -0.210439D+01
      3   0.458859D+01  0.512028D+01  0.282691D+01 -0.369962D+01 -0.665195D+00
      4   0.229638D+01  0.602773D+01 -0.132408D+02  0.593388D+01  0.668515D+01
      5   0.246751D+02 -0.126557D+02  0.381765D+02  0.166288D+01 -0.530422D-01
      6   0.525790D+00  0.141909D+02  0.976283D+01 -0.149969D+01 -0.131434D+01
                21            22            23            24            25 
      1  -0.921449D+00 -0.958719D+01  0.523584D+00 -0.150772D+01 -0.956981D+01
      2  -0.909770D+00  0.434528D+01 -0.436892D+01  0.315764D+00  0.352366D+01
      3   0.183122D+01  0.524191D+01  0.384534D+01  0.119196D+01  0.604615D+01
      4   0.427712D+00 -0.683124D+01 -0.946105D+01 -0.783271D+00  0.250547D+01
      5   0.180298D+01  0.115354D+01  0.107924D-01 -0.354878D+01 -0.178841D+00
      6   0.635149D+00 -0.238623D+01  0.760932D+00 -0.225406D+01 -0.183695D+00
                26            27            28            29            30 
      1  -0.357249D-01  0.622730D+01  0.143711D+02 -0.845847D+01  0.122020D+01
      2   0.264800D+01  0.829538D+01 -0.123496D+02  0.122114D+02  0.130300D+01
      3  -0.261227D+01 -0.145227D+02 -0.202152D+01 -0.375296D+01 -0.252320D+01
      4  -0.871425D+00 -0.817525D+00  0.579782D+01 -0.374773D+01 -0.264020D+01
      5  -0.201247D-01 -0.123364D+01  0.832343D+00 -0.843638D+00  0.457775D+01
      6   0.126735D+01 -0.173279D+01 -0.523636D+01  0.162324D+01  0.743259D+01
                31            32            33            34            35 
      1  -0.218633D+01 -0.142698D+02  0.729875D+00 -0.103811D+01 -0.174604D+01
      2   0.745619D+01  0.233868D+02 -0.298605D+01  0.264855D+01 -0.212128D+01
      3  -0.526986D+01 -0.911695D+01  0.225618D+01 -0.161044D+01  0.386732D+01
      4   0.246967D+01  0.127831D+02  0.115079D+01 -0.370413D+01  0.108656D+01
      5  -0.766022D+00  0.483746D+00  0.233393D+01  0.400405D+01  0.231215D+01
      6   0.286671D+01 -0.378972D+01  0.213865D+01  0.720429D+01 -0.206875D+01
                36            37            38            39            40 
      1   0.499226D+01 -0.107395D+02 -0.123059D+02 -0.629668D+00  0.109894D+01
      2  -0.201592D+01  0.349300D+01  0.111259D+02 -0.124822D+01  0.471257D+01
      3  -0.297634D+01  0.724655D+01  0.118006D+01  0.187789D+01 -0.581151D+01
      4   0.604131D+01 -0.859596D+01 -0.153172D+02 -0.148101D+00 -0.233083D+02
      5   0.170188D+01 -0.639650D+00  0.315860D+00 -0.832662D+01  0.147784D+01
      6   0.142185D+02  0.778512D+00 -0.297116D-01 -0.151273D+01 -0.937173D+00
                41            42            43            44            45 
      1   0.765124D+01 -0.415638D-01  0.266513D+01  0.315674D+01 -0.450144D+01
      2  -0.196423D+02  0.239086D+00 -0.276760D+01 -0.219884D+01 -0.646404D+01
      3   0.119911D+02 -0.197522D+00  0.102470D+00 -0.957899D+00  0.109655D+02
      4   0.300242D+02  0.766615D+00 -0.602320D+00  0.294442D+01  0.301803D+01
      5  -0.242045D+00  0.258745D+01  0.273710D+01  0.231694D+01  0.363376D+01
      6   0.152398D+01 -0.134220D+02  0.250199D+00  0.321001D+01 -0.780428D+00
                46            47            48            49            50 
      1   0.128651D+02 -0.604102D+01 -0.247817D+00 -0.125565D+02 -0.235240D+02
      2  -0.244162D+01 -0.248804D+01  0.464999D+00 -0.155484D+01  0.442038D+02
      3  -0.104234D+02  0.852905D+01 -0.217182D+00  0.141113D+02 -0.206798D+02
      4  -0.189347D+02  0.244200D+02  0.847870D-01  0.271820D+02 -0.567492D+02
      5   0.433904D+00 -0.382247D+00  0.842841D+01 -0.153071D+01  0.847987D+00
      6  -0.355212D+00  0.352307D+00 -0.380579D+01  0.111294D+01 -0.136196D+01
                51            52            53            54            55 
      1   0.462088D+00 -0.707029D+00 -0.194947D+00 -0.418076D+01  0.556864D+02
      2  -0.115134D+00  0.983602D+00  0.741731D+00  0.299814D+01 -0.326289D+02
      3  -0.346954D+00 -0.276573D+00 -0.546783D+00  0.118262D+01 -0.230575D+02
      4  -0.115655D+00  0.447939D+00 -0.129975D+01 -0.131060D+02  0.215139D+02
      5  -0.110962D+02  0.966435D+01 -0.132477D+02 -0.110090D+01 -0.320426D-01
      6   0.174516D+02 -0.403567D+01  0.140540D+02  0.561706D+00 -0.364632D+00
                56            57            58            59            60 
      1   0.926320D+01  0.383868D-01 -0.536975D+01  0.130299D+02  0.475819D+00
      2  -0.253423D+01  0.262321D+00  0.651759D+01 -0.525222D+01 -0.254320D+00
      3  -0.672897D+01 -0.300708D+00 -0.114785D+01 -0.777768D+01 -0.221500D+00
      4   0.220386D+02 -0.424073D+00  0.202706D+02  0.285576D+01 -0.105312D+01
      5   0.134110D+00  0.170296D+02  0.314413D+00 -0.902449D+00  0.421587D+01
      6  -0.401853D+00  0.469206D+01 -0.797077D+00 -0.927020D+00  0.723384D+01
                61            62            63            64            65 
      1  -0.134912D+01 -0.102235D+01  0.654381D+01  0.999343D-01 -0.561277D+00
      2   0.131083D+01 -0.322924D-01 -0.829689D+01 -0.334961D+01  0.267152D+00
      3   0.382924D-01  0.105465D+01  0.175308D+01  0.324968D+01  0.294125D+00
      4  -0.625181D+00 -0.181740D+01  0.546609D+01 -0.382112D+00  0.179519D+00
      5   0.159254D+02  0.626295D+01 -0.300491D+01 -0.703630D+00  0.109980D+00
      6   0.197465D+01  0.518899D+01 -0.537585D+00  0.635178D+00  0.255149D+00
                66            67            68            69            70 
      1   0.780379D+00 -0.220954D-01 -0.397948D+01  0.285303D+00  0.220366D+01
      2   0.100555D+01 -0.775728D+00  0.839978D+00  0.938296D+00  0.941515D+00
      3  -0.178593D+01  0.797823D+00  0.313950D+01 -0.122360D+01 -0.314517D+01
      4   0.295309D+00  0.221818D+01  0.808331D+00  0.349844D+00 -0.104277D+01
      5   0.425706D+01 -0.365841D+00  0.149802D+00  0.271286D+00  0.401625D+01
      6  -0.459798D+00  0.136289D+00 -0.355871D+00  0.555958D+01 -0.215729D+00
                71            72            73            74            75 
      1  -0.118673D+01 -0.168606D+02  0.311037D+01 -0.730182D+00  0.220353D+01
      2   0.924918D+00 -0.121309D+02 -0.441267D+01  0.171425D+00  0.384632D+00
      3   0.261816D+00  0.289916D+02  0.130229D+01  0.558757D+00 -0.258816D+01
      4   0.826395D+00  0.551003D+00 -0.653764D+00  0.186097D+01  0.146297D+01
      5  -0.990527D-02  0.148168D+01 -0.562784D+00  0.911451D+00  0.591342D+01
      6   0.384422D+01  0.263516D+01  0.501689D+00 -0.522936D+00 -0.305615D+00
                76            77            78            79            80 
      1  -0.265216D+01 -0.469471D+01  0.109509D+00  0.601705D+01 -0.244620D+01
      2   0.131600D+01  0.210410D+01  0.106478D+01 -0.107660D+01  0.648379D+00
      3   0.133615D+01  0.259060D+01 -0.117429D+01 -0.494045D+01  0.179782D+01
      4   0.424365D+00  0.296218D+00  0.126256D+01  0.193106D+01  0.896419D+00
      5   0.571102D+00  0.129465D+01 -0.557225D+00  0.220748D+01  0.112486D+01
      6  -0.516162D+00  0.893409D+00  0.511092D+01 -0.101885D+01  0.526599D+01
                81            82            83            84            85 
      1  -0.224511D+02  0.157650D+01  0.195802D+01 -0.672850D+00  0.903589D+01
      2  -0.844941D+01  0.190975D+01 -0.221713D+01  0.987540D+00 -0.802297D+01
      3   0.309005D+02 -0.348624D+01  0.259110D+00 -0.314690D+00 -0.101292D+01
      4  -0.792538D-01 -0.516906D+00  0.586712D+01  0.111157D+00  0.248769D+01
      5   0.103509D+02 -0.224661D+00  0.370255D+00  0.178006D+01 -0.329082D+00
      6   0.903384D+01 -0.670459D+00 -0.190265D+00 -0.478133D+00  0.784651D-01
                86            87            88            89            90 
      1  -0.199498D+02 -0.366034D+00 -0.388606D+01  0.289029D+01 -0.432451D+01
      2   0.281197D+02 -0.108849D+01  0.270458D+01 -0.367681D+01  0.225715D+01
      3  -0.816989D+01  0.145452D+01  0.118148D+01  0.786513D+00  0.206737D+01
      4   0.738703D+01 -0.103408D+00  0.426438D+00 -0.168780D+01  0.551454D+00
      5   0.571154D+00  0.114630D+01  0.105580D+01  0.818855D+00  0.142855D+00
      6   0.720956D+00  0.410716D+01 -0.143538D+01  0.493870D+01 -0.307143D+00
                91            92            93            94            95 
      1  -0.136482D+02  0.505544D+01 -0.235880D+00  0.175128D+02 -0.672145D+01
      2   0.109645D+02 -0.182678D+01  0.395382D+00 -0.925320D+01  0.104547D+02
      3   0.268376D+01 -0.322866D+01 -0.159501D+00 -0.825958D+01 -0.373322D+01
      4   0.295929D+01 -0.798998D+00  0.247550D+00  0.751347D+01  0.203604D+02
      5   0.267372D+00 -0.192069D+00 -0.143361D+01 -0.263174D+00  0.559965D+00
      6  -0.333500D-01  0.856729D-01  0.139064D+01  0.487721D+00  0.301538D+00
                96            97            98            99           100 
      1  -0.808223D-01  0.656860D+00 -0.302653D+00 -0.644782D+00 -0.147474D+01
      2   0.495070D-01 -0.393039D+00  0.318450D+00  0.715071D-01  0.113293D+01
      3   0.313153D-01 -0.263821D+00 -0.157974D-01  0.573275D+00  0.341810D+00
      4   0.230623D-01  0.255546D+00  0.738121D+00  0.284390D+01 -0.262700D+00
      5   0.450185D+01  0.309288D+01  0.262108D+01  0.307568D+00  0.554844D+00
      6   0.177049D+01  0.172667D+01  0.263763D+01  0.425456D+00 -0.149206D+01
               101           102           103           104           105 
      1   0.196313D+01 -0.201640D+01  0.148347D+00 -0.431403D+01  0.285709D+01
      2  -0.209888D+01  0.111789D+01 -0.413341D+00  0.445666D+01 -0.316477D+01
      3   0.135748D+00  0.898512D+00  0.264994D+00 -0.142628D+00  0.307675D+00
      4   0.248878D+01 -0.215011D+01  0.278706D+01 -0.163063D+01  0.951487D+00
      5  -0.127236D+01  0.208781D+01 -0.138523D+00  0.287154D+00 -0.831408D+00
      6   0.261414D+01 -0.329144D+01  0.160271D+01 -0.389410D+01  0.652317D+01
               106           107           108           109           110 
      1  -0.685910D+00  0.760271D+01 -0.125286D+02 -0.287276D+01  0.783948D+01
      2  -0.238342D+00 -0.549502D+01 -0.727423D+00  0.702692D+01 -0.130370D+02
      3   0.924251D+00 -0.210768D+01  0.132560D+02 -0.415416D+01  0.519747D+01
      4  -0.313625D+01  0.131296D+01 -0.210011D+01 -0.884886D+01  0.925955D+01
      5   0.212216D+01 -0.166428D+00 -0.160050D+00 -0.166143D+01  0.154357D+01
      6  -0.337558D+01  0.101717D+02 -0.222722D+02  0.522833D+01 -0.436836D+01
               111           112           113           114           115 
      1   0.102878D+01  0.493310D+01 -0.878772D+01 -0.221368D+01  0.227510D+01
      2  -0.273501D+01 -0.857420D+01  0.148780D+02  0.400071D+01 -0.320681D+01
      3   0.170624D+01  0.364110D+01 -0.609032D+01 -0.178703D+01  0.931714D+00
      4   0.341617D+01  0.862451D+01 -0.844135D+01 -0.253935D+01  0.454199D+01
      5   0.142981D+01  0.101996D+00 -0.126915D+01 -0.104624D+01  0.171119D+01
      6  -0.540097D+01 -0.365101D+01  0.506203D+01  0.463807D+01 -0.500352D+01
               116           117           118           119           120 
      1  -0.453096D+01 -0.449960D+01  0.549882D+01  0.327255D+01 -0.623804D+01
      2   0.548313D+01  0.322250D+01 -0.485163D+01 -0.136447D+01  0.396755D+01
      3  -0.952164D+00  0.127710D+01 -0.647190D+00 -0.190808D+01  0.227049D+01
      4  -0.334083D+01 -0.411905D+01  0.274943D+01  0.325731D+01 -0.821845D+00
      5  -0.207099D+01 -0.183580D+01 -0.533647D+01 -0.855914D+00  0.116740D+02
      6   0.704494D+01  0.495749D+01 -0.216960D+01 -0.179229D+00  0.800986D-01
               121           122           123           124           125 
      1   0.273155D+01 -0.214191D+01  0.466760D+01 -0.664240D+01  0.210916D+01
      2  -0.240084D+01  0.106887D+01 -0.272864D+00  0.748139D+01  0.237068D+01
      3  -0.330712D+00  0.107304D+01 -0.439474D+01 -0.838991D+00 -0.447983D+01
      4   0.459176D+01  0.258926D+01 -0.552100D+01 -0.430581D+01 -0.938170D+01
      5  -0.126835D+01 -0.485947D+01  0.148643D+02  0.154755D+02  0.138337D+02
      6  -0.681320D+00 -0.435746D+01  0.821629D+01  0.349115D+01  0.562653D+01
               126 
      1  -0.492821D+01
      2  -0.136153D+02
      3   0.185435D+02
      4   0.147792D+02
      5  -0.456380D+02
      6  -0.115343D+02

 ----------------------------------------------------------------------

 Electric dipole moment (input orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.153296D+01      0.389638D+01      0.129969D+02
   x         -0.103347D+01     -0.262682D+01     -0.876214D+01
   y          0.111949D+01      0.284546D+01      0.949143D+01
   z          0.169205D+00      0.430077D+00      0.143458D+01

 Dipole polarizability, Alpha (input orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.686854D+02      0.101781D+02      0.113247D+02
   aniso      0.247616D+02      0.366929D+01      0.408263D+01
   xx         0.830751D+02      0.123105D+02      0.136972D+02
   yx        -0.434969D+00     -0.644557D-01     -0.717166D-01
   yy         0.679882D+02      0.100748D+02      0.112097D+02
   zx        -0.254365D+01     -0.376930D+00     -0.419391D+00
   zy        -0.449004D+00     -0.665356D-01     -0.740308D-01
   zz         0.549928D+02      0.814910D+01      0.906709D+01

 Dipole polarizability, Alpha (input orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(-w;w) w=  514.5nm:
                  (au)         (10**-24 esu)      (10**-40 SI)
   iso        0.752898D+02      0.111568D+02      0.124136D+02
   aniso      0.252569D+02      0.374268D+01      0.416429D+01
   xx         0.893382D+02      0.132386D+02      0.147299D+02
   yx         0.512120D+00      0.758883D-01      0.844371D-01
   yy         0.759725D+02      0.112580D+02      0.125262D+02
   zx        -0.218187D+01     -0.323319D+00     -0.359741D+00
   zy         0.445116D+00      0.659594D-01      0.733897D-01
   zz         0.605586D+02      0.897386D+01      0.998477D+01

 ----------------------------------------------------------------------

 Dipole orientation:
     6         -1.94000012         -0.81818126          0.13095906
    16         -2.91856911         -2.23876450          3.11824005
     6          0.82960830         -0.00081454          0.09270867
     7          1.54512374          1.90669198          1.96163149
     6          1.59214928          0.89978787         -2.57123089
     8          0.77326356         -0.02053867         -4.47577812
     8          3.30841147          2.75490551         -2.56162652
     1          2.00823038         -1.66367551          0.44095737
     1         -3.16168804          0.82732513         -0.10993913
     1         -2.32975345         -2.09711668         -1.42691867
     1          3.59376363          3.16168725         -0.77142242
     1          0.16655023          3.22802696          2.14655594
     1          1.78548520          1.11446523          3.68534920
     1         -1.72529440         -4.45698882          2.79677521

 Electric dipole moment (dipole orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.153296D+01      0.389638D+01      0.129969D+02
   x          0.000000D+00      0.000000D+00      0.000000D+00
   y          0.000000D+00      0.000000D+00      0.000000D+00
   z          0.153296D+01      0.389638D+01      0.129969D+02

 Dipole polarizability, Alpha (dipole orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.686854D+02      0.101781D+02      0.113247D+02
   aniso      0.247616D+02      0.366929D+01      0.408263D+01
   xx         0.648234D+02      0.960584D+01      0.106879D+02
   yx         0.104552D+02      0.154931D+01      0.172384D+01
   yy         0.658113D+02      0.975223D+01      0.108508D+02
   zx        -0.628525D+01     -0.931378D+00     -0.103630D+01
   zy        -0.461384D+01     -0.683701D+00     -0.760719D+00
   zz         0.754214D+02      0.111763D+02      0.124353D+02

 Dipole polarizability, Alpha (dipole orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(-w;w) w=  514.5nm:
                  (au)         (10**-24 esu)      (10**-40 SI)
   iso        0.752898D+02      0.111568D+02      0.124136D+02
   aniso      0.252569D+02      0.374268D+01      0.416429D+01
   xx         0.724267D+02      0.107325D+02      0.119416D+02
   yx         0.116479D+02      0.172605D+01      0.192048D+01
   yy         0.716909D+02      0.106235D+02      0.118202D+02
   zx        -0.531129D+01     -0.787051D+00     -0.875713D+00
   zy        -0.415930D+01     -0.616345D+00     -0.685776D+00
   zz         0.817517D+02      0.121143D+02      0.134790D+02

 ----------------------------------------------------------------------
 1\1\GINC-CPN-F16-19\Freq\RwB97XD\Gen\C3H7N1O2S1\PIERPA\13-Aug-2021\0\\
 #P wB97XD/Gen Integral=UltraFineGrid SCF=(NoSymm,MaxCyc=120) Polar=ROA
  Guess=Read Geom=Check CPHF=RdFreq\\ROA calculations.\\0,1\C,-0.845083
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 KNOWING HOW CONTENTED, FREE, AND JOYFUL IS LIFE IN
 THE REALMS OF SCIENCE, ONE FERVENTLY WISHES THAT
 MANY WOULD ENTER HER PORTALS.
   --  DMITRI IVANOVICH MENDELEEV
 "FIRST PRINCIPLES OF CHEMISTRY", LONGMANS, GREEN,
 AND CO.  LONDON, 1891
 Job cpu time:       0 days  1 hours 15 minutes  1.1 seconds.
 Elapsed time:       0 days  0 hours  9 minutes 24.8 seconds.
 File lengths (MBytes):  RWF=    198 Int=      0 D2E=      0 Chk=      6 Scr=      2
 Normal termination of Gaussian 16 at Fri Aug 13 10:56:34 2021.
